Mrv1572004191603312D          

 13 11  0  0  0  0            999 V2000
    1.6500    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    0.5954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6536    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  4  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
> <DATABASE_ID>
CHEM012401

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.C[N+](C)(C)CCCN=C([O-])C=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H

> <INCHI_KEY>
OEIXGLMQZVLOQX-UHFFFAOYSA-N

> <FORMULA>
C9H19ClN2O

> <MOLECULAR_WEIGHT>
206.71

> <EXACT_MASS>
206.1185909

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.37371813679745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(trimethylazaniumyl)propyl]prop-2-enecarboximidate hydrochloride

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-3.446875694665097

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2715261172906525

> <JCHEM_PKA_STRONGEST_BASIC>
7.120293100899362

> <JCHEM_POLAR_SURFACE_AREA>
35.42

> <JCHEM_REFRACTIVITY>
73.88040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(trimethylammonio)propyl]prop-2-enecarboximidate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Propanaminium, N,N,N-trimethyl-3-[(1-oxo-2-propenyl)amino]-, chloride

> <CAS>
45021-77-0

> <SYNONYMS>
trimethyl-3-[(1-oxoallyl)amino]propylammonium

$$$$