Mrv1652306031607022D          

 22 24  0  0  0  0            999 V2000
   -0.5457    2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.7683    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 20  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
CHEM043550

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(C)C1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N/c1-22(2,3)20-14-16-21(17-15-20,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3/q+1

> <INCHI_KEY>
MWWRORQHXNUKIX-UHFFFAOYSA-N

> <FORMULA>
C21H28N

> <MOLECULAR_WEIGHT>
294.461

> <EXACT_MASS>
294.221626326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.731730659114625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N,N-trimethyl-4,4-diphenylcyclohexan-1-aminium

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.6817775425282542

> <ALOGPS_LOGS>
-7.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
116.624

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N,N-trimethyl-4,4-diphenylcyclohexan-1-aminium

> <JCHEM_VEBER_RULE>
1

> <NAME>
budipine

> <CAS>
57982-78-2

$$$$