1.0 2016-05-19 03:47:22 UTC 2026-04-17 16:54:33 UTC Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1) SmallMolecule Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1) belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. With an average molecular weight of 580.65 g/mol, Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1) is a heavy molecule. It has the chemical formula C27H29N2NaO7S2 and is classified as an organoheterocyclic compound. This compound is utilized industrially as both a dye and a fragrance. In terms of environmental or material occurrence, it has been identified in one recorded source: electrical and electronic equipment, specifically amplifiers. C.I. Acid Red 52 C27H29N2NaO7S2 580.65 580.13138791 sodium 3,6-bis(diethylamino)-9-(2,4-disulfonatophenyl)-10λ⁴-xanthen-10-ylium sodium 3,6-bis(diethylamino)-9-(2,4-disulfonatophenyl)-10λ⁴-xanthen-10-ylium 3520-42-1 [Na+].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 SXQCTESRRZBPHJ-UHFFFAOYSA-M Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthenes 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonic acids and derivatives Benzenesulfonyl compounds Dialkylarylamines Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organooxygen compounds Organopnictogen compounds Organosulfonic acids Oxacyclic compounds Secondary ketimines Sulfonyls 1-sulfo,2-unsubstituted aromatic compound Amine Aromatic heteropolycyclic compound Arylsulfonic acid or derivatives Benzenesulfonate Benzenesulfonyl group Benzenoid Dialkylarylamine Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety Organic alkali metal salt Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic sodium salt Organic sulfonic acid or derivatives Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Oxacycle Secondary ketimine Sulfonyl Tertiary aliphatic/aromatic amine Tertiary amine Xanthene Aromatic heteropolycyclic compounds Detected and Not Quantified logp 3.94 ALOGPS logs -5.40 ALOGPS solubility 2.54e-03 g/l ALOGPS logp 3.55 ChemAxon pka_strongest_acidic -2.6 ChemAxon pka_strongest_basic 2.05 ChemAxon iupac sodium 3,6-bis(diethylamino)-9-(2,4-disulfonatophenyl)-10λ⁴-xanthen-10-ylium ChemAxon average_mass 580.65 ChemAxon mono_mass 580.13138791 ChemAxon smiles [Na+].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O ChemAxon formula C27H29N2NaO7S2 ChemAxon inchi InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 ChemAxon inchikey SXQCTESRRZBPHJ-UHFFFAOYSA-M ChemAxon polar_surface_area 134.02 ChemAxon refractivity 148.6 ChemAxon polarizability 58.89 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 0 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722425fc90> 9916275 56280