1-PROPANAMINIUM, 3-[[2-CYANO-3-[4-(DIETHYLAMINO)PHENYL]-1-OXO-2-PROPEN-1-YL]OXY]-N-[2-[[2-CYANO-3-[4-(DIETHYLAMINO)PHENYL]-1-OXO-2-PROPEN-1-YL]OXY]ETHYL]-N,N-DIMETHYL-, CHLORIDE (1:1)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30888535

Structure

InChI Key LOIBKNKBFZKAQY-AMLXCYGQSA-N
Smiles CCN(CC)c1ccc(C=C(/C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)C(=Cc2ccc(cc2)N(CC)CC)C#N)cc1
InChI
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+

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H46N5O4
Molecular Weight 600.35
AlogP 5.45
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 17.0
Polar Surface Area 106.66
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 78181-99-4
NORMAN SUSDAT
PubChem 6441373
ChemSpider 4945549.0
CONTENTS