Mrv0541 02241205452D          

 23 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0998    0.1500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.8142    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6873    0.8645    0.0000 C   0  0  0  0  0  0  0  0  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  2   1  -1  20   1
M  END
> <DATABASE_ID>
CHEM002606

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
VBIIFPGSPJYLRR-UHFFFAOYSA-M

> <FORMULA>
C21H46ClN

> <MOLECULAR_WEIGHT>
348.05

> <EXACT_MASS>
347.331878184

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41972935337922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethyl(octadecyl)azanium chloride

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.575693173861589

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
114.18929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(octadecyl)azanium chloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3637

> <NAME>
Quaternium-10

> <CAS>
80702-43-8

> <SYNONYMS>
1-Octadecanaminium, N,N,N-trimethyl-, chloride; 1-Octadecanaminium, N,N,N-trimethyl-, chloride (1:1); Aliquat 7; Arquad 18; Arquad 18-50; Cation ab; Monostearyl trimethyl ammonium chloride; N,N,N-trimethyl-1-Octadecanaminium chloride; N,N,N-Trimethyl-1-octadecanaminium chloride; N,N,N-trimethyl-1-Octadecanaminium chloride (1:1); N,N,N-Trimethyloctadecan-1-aminium chloride; Nissan cation ab; Octadecyltrimethyl ammonium chloride; Octadecyltrimethylammonium chloride; STAC; Steartrimonium Chloride; Steartrimonium chloride; Stearyl trimethyl ammonium chloride; Stearyltrimethylammonium chloride; trimethyl(octadecyl)azanium chloride; Trimethyl-octadecyl-ammonium chloride; trimethyloctadecyl-Ammonium chloride; Trimethyloctadecylammonium chloride; Trimethylstearylammonium chloride

> <TYPES>
Organic Compound; Cosmetic Toxin; Household Toxin; Synthetic Compound

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