Mrv1652306031605462D          

 30 29  0  0  0  0            999 V2000
   -4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    2.8579    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  2  0  0  0  0
 12 13  1  4  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  4  0  0  0
 26 24  2  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
M  CHG  2  27   1  30  -1
M  END
> <DATABASE_ID>
CHEM011197

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h11-12H,4-10,13-23H2,1-3H3,(H-,26,28,29,30)

> <INCHI_KEY>
ZKWJQNCOTNUNMF-UHFFFAOYSA-N

> <FORMULA>
C25H48N2O3

> <MOLECULAR_WEIGHT>
424.67

> <EXACT_MASS>
424.366493414

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.55557820487117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3-[(1-hydroxyoctadec-9-en-1-ylidene)amino]propyl}dimethylazaniumyl)acetate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
1.1990864239680363

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.471434350306378

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.135076669831639

> <JCHEM_PKA_STRONGEST_BASIC>
6.541594731827685

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
150.3626

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({3-[(1-hydroxyoctadec-9-en-1-ylidene)amino]propyl}dimethylammonio)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[[(9Z)-1-oxo-9-octadecenyl]amino]-, inner salt

> <CAS>
25054-76-6

> <SYNONYMS>
oleamidopropyl betaine

$$$$