Mrv1652306031609342D          

 30 30  0  0  0  0            999 V2000
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453   11.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   12.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  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 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 21 20  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 23  1  4  0  0  0
 26 24  2  0  0  0  0
 27  2  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
M  CHG  1  28   1
M  END
> <DATABASE_ID>
CHEM045680

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(=O)N(C)CC[N+](C)(C)CC(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N3O2/c1-5-6-7-8-9-10-11-12-16-19-25(30)27(2)20-21-28(3,4)22-24(29)26-23-17-14-13-15-18-23/h13-15,17-18H,5-12,16,19-22H2,1-4H3/p+1

> <INCHI_KEY>
UYXUGCPDSUDDGI-UHFFFAOYSA-O

> <FORMULA>
C25H44N3O2

> <MOLECULAR_WEIGHT>
418.645

> <EXACT_MASS>
418.342804089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.81698560310216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl[2-(N-methyldodecanamido)ethyl][(phenyl-C-hydroxycarbonimidoyl)methyl]azanium

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6147674175282543

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.599788060012057

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6779217069401325

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
139.3449

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[2-(N-methyldodecanamido)ethyl][(phenyl-C-hydroxycarbonimidoyl)methyl]azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
dofamium

> <CAS>
757883-80-0

$$$$