Hexocyclium (CED0026249)

Record Information

Version

1.0

Creation Date

2016-05-22 03:41:34 UTC

Update Date

2026-08-20 06:49:07 UTC

Accession Number

CHEM016726

Identification

Common Name

Hexocyclium

Class

Small Molecule

Description

Hexocyclium is an organic compound with the chemical formula C21H36N2O5S and an average molecular weight of 428.59 g/mol. Hexocyclium belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This compound is associated with seven recorded sources. Within the building and construction sector, it is found in or released from ceilings, floors, roofs, stairs and ramps, and tents or canopies. Additionally, it is found in electrical and electronic equipment, specifically amplifiers and antennas. Regarding its biological activity, hexocyclium acts on four recorded protein targets. It functions as an antagonist of the muscarinic acetylcholine receptor M1 (CHRM1), muscarinic acetylcholine receptor M2 (CHRM2), muscarinic acetylcholine receptor M3 (CHRM3), and muscarinic acetylcholine receptor M4 (CHRM4).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexocyclium methyl sulfate	Kegg
Hexocyclium methyl sulfuric acid	Generator
Hexocyclium methyl sulphate	Generator
Hexocyclium methyl sulphuric acid	Generator
Hexocyclium methylsulfate	MeSH
Hexociclium	MeSH
Hexocyclium	MeSH
Tral	KEGG
Hexocyclium methylsulfuric acid	Generator
Hexocyclium methylsulphate	Generator
Hexocyclium methylsulphuric acid	Generator
4-(2-Cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulfuric acid	Generator
4-(2-Cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulphate	Generator
4-(2-Cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulphuric acid	Generator

Chemical Formula

C₂₁H₃₆N₂O₅S

Average Molecular Mass

428.590 g/mol

Monoisotopic Mass

428.234 g/mol

CAS Registry Number

115-63-9

IUPAC Name

4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulfate

Traditional Name

hexocyclum methyl sulfate(1-)

SMILES

COS([O-])(=O)=O.C[N+]1(C)CCN(CC(O)(C2CCCCC2)C2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

InChI Key

NSILVESQCSUIAJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

N-methylpiperazine
N-alkylpiperazine
Aralkylamine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Tetraalkylammonium salt
Organic sulfuric acid or derivatives
Quaternary ammonium salt
Tertiary alcohol
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Alcohol
Organooxygen compound
Organopnictogen compound
Organic zwitterion
Organic salt
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0066 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-0.99	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.16 m³·mol⁻¹	ChemAxon
Polarizability	38.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
244.0	Log mg/kg	[140:430]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available

Pathways

1 pathway

Hexocyclium Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	21.6421
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	9.57545
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	29.427
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	5.44945
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	196.258
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	174.927
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	134.601
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	132.266
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	166.909
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	717.692
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	771.641
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	29.5827
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	799.901
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1151.86
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	625.596
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	1234.22
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	4.35956
Click to view 3D structure	sn-1-specific diacylglycerol lipase ABHD11	Q8NFV4	Humans	Predicted (SEA)	2.33548
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	632.603
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	2328.7
Click to view 3D structure	Alpha-1B adrenergic receptor	P15823	Rattus norvegicus	Predicted (SEA)	270.37
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	1468.16
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3310.77
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	1072.45
Click to view 3D structure	Mucolipin-1	Q9GZU1	Humans	Predicted (SEA)	19.618