Mrv1652306031609262D          

 46 47  0  0  0  0            999 V2000
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 22 11  1  0  0  0  0
 23 21  1  0  0  0  0
 28 12  2  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 29 14  2  0  0  0  0
 29 15  1  0  0  0  0
 29 25  1  0  0  0  0
 30 24  2  0  0  0  0
 30 26  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 16  2  0  0  0  0
 32 17  1  0  0  0  0
 33 18  2  0  0  0  0
 33 19  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 26  3  0  0  0  0
 37 27  3  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 32  1  0  0  0  0
 39  9  1  0  0  0  0
 39 10  1  0  0  0  0
 39 33  1  0  0  0  0
 40  5  1  0  0  0  0
 40  6  1  0  0  0  0
 40 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 34  2  0  0  0  0
 42 35  2  0  0  0  0
 43 22  1  0  0  0  0
 43 34  1  0  0  0  0
 44 23  1  0  0  0  0
 44 35  1  0  0  0  0
 45 24  1  0  0  0  0
 46 25  1  0  0  0  0
M  CHG  1  40   1
M  END
> <DATABASE_ID>
CHEM015082

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)C(\C#N)=C(/[H])C1=CC=C(C=C1)N(CC)CC)C1=CC=C(C=C1)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C35H46N5O4/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4/h12-19,24-25H,7-11,20-23H2,1-6H3/q+1/b30-24+,31-25+

> <INCHI_KEY>
LOIBKNKBFZKAQY-AMLXCYGQSA-N

> <FORMULA>
C35H46N5O4

> <MOLECULAR_WEIGHT>
600.783

> <EXACT_MASS>
600.354431401

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.31806940681777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2E)-2-cyano-2-{[4-(diethylamino)phenyl]methylidene}acetyl]oxy}ethyl)(3-{[(2E)-2-cyano-2-{[4-(diethylamino)phenyl]methylidene}acetyl]oxy}propyl)dimethylazanium

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.042406779528254

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
5.608139376761355

> <JCHEM_POLAR_SURFACE_AREA>
106.66

> <JCHEM_REFRACTIVITY>
190.44590000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2E)-2-cyano-2-{[4-(diethylamino)phenyl]methylidene}acetyl]oxy}ethyl)(3-{[(2E)-2-cyano-2-{[4-(diethylamino)phenyl]methylidene}acetyl]oxy}propyl)dimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-N,N-dimethyl-, chloride

> <CAS>
78181-99-4

> <SYNONYMS>
[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]ethyl][3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]propyl]dimethylammonium

> <TYPES>
PMT

$$$$