Mrv1652306061823312D          

 36 36  0  0  0  0            999 V2000
    9.5019   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -3.0789    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3749   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1999   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -7.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -6.7914    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0716   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -3.4914    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6440   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  3   3   1  19   1  30   1
M  END
> <DATABASE_ID>
CHEM016718

> <DATABASE_NAME>
chemdb

> <SMILES>
CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3

> <INCHI_KEY>
OZLPUNFFCJDMJD-UHFFFAOYSA-N

> <FORMULA>
C30H60N3O3

> <MOLECULAR_WEIGHT>
510.8157

> <EXACT_MASS>
510.463467801

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
63.18177197465275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy}ethyl)triethylazanium

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
-7.719572671415237

> <ALOGPS_LOGS>
-8.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
-4.492952460666955

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
189.9831

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{2,3-bis[2-(triethylammonio)ethoxy]phenoxy}ethyl)triethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gallamine triethiodide

> <CAS>
65-29-2

$$$$