Mrv0541 05041400472D          

 24 23  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6987    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    6.1579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  4  0  0  0
 20 18  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
M  CHG  2  21   1  24  -1
M  END
> <DATABASE_ID>
CHEM012344

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(O)=NCCC[N+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)

> <INCHI_KEY>
MRUAUOIMASANKQ-UHFFFAOYSA-N

> <FORMULA>
C19H38N2O3

> <MOLECULAR_WEIGHT>
342.5166

> <EXACT_MASS>
342.288243092

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26471814890125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({3-[(1-hydroxydodecylidene)amino]propyl}dimethylazaniumyl)acetate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-0.10129258257452617

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.7256530636353515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1370808550439278

> <JCHEM_PKA_STRONGEST_BASIC>
4.909022690584182

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
121.63999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cocamidopropyl betaine

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[(1-oxododecyl)amino]-, inner salt

> <CAS>
4292-10-8

> <SYNONYMS>
1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[(1-oxododecyl)amino]-,; Cocamidopropyl betaine

$$$$