Mrv1572004221604272D          

 14 12  0  0  0  0            999 V2000
    1.6183    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    1.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -1.7587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7933    0.3847    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6218    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  4  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
CHEM012563

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;/h1,6-8H2,2-5H3;1H

> <INCHI_KEY>
UZNHKBFIBYXPDV-UHFFFAOYSA-N

> <FORMULA>
C10H21ClN2O

> <MOLECULAR_WEIGHT>
220.74

> <EXACT_MASS>
220.134241

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.269700441856106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-3.002589799430297

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.178244912398479

> <JCHEM_PKA_STRONGEST_BASIC>
7.0373540302678705

> <JCHEM_POLAR_SURFACE_AREA>
35.42

> <JCHEM_REFRACTIVITY>
78.23750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
51410-72-1

> <SYNONYMS>
(3-methacrylamidopropyl)trimethylammonium; N,N,N-Trimethyl-3-[(2-methylacryloyl)amino]propan-1-aminium chloride; trimethyl[3-(2-methylprop-2-enamido)propyl]azanium chloride

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