Mrv0541 05061306252D          

 36 35  0  0  0  0            999 V2000
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   29.5736   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5546   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1421   -4.6993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 27 25  1  0  0  0  0
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 30 28  1  0  0  0  0
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 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
T3D4932

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/q+1

> <INCHI_KEY>
VUHVIYBUEGOBMT-UHFFFAOYSA-N

> <FORMULA>
C35H74N

> <MOLECULAR_WEIGHT>
508.9688

> <EXACT_MASS>
508.582126373

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
75.04057599601506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecyl(hexadecyl)dimethylazanium

> <ALOGPS_LOGP>
7.81

> <JCHEM_LOGP>
9.789847503528254

> <ALOGPS_LOGS>
-8.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
178.67389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecyl(hexadecyl)dimethylazanium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4932

> <NAME>
Dimethyl dialkyl ammonium chloride

> <CAS>
8001-54-5

> <SYNONYMS>
Dialkyldimethylammonium chloride; Dimethyldialkylammonium chloride

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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