3,5-PYRIDINEDICARBOXYLIC ACID, 2-[(2-AMINOETHOXY)METHYL]-4-(2-CHLOROPHENYL)-1,4-DIHYDRO-6-METHYL-, 3-ETHYL 5-METHYL ESTER, BENZENESULFONATE (1:1)

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

Structure

InChI Key APRTUXPAFSNIOL-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C.O[S](=O)(=O)c3ccccc3;OS(=O)(=O)C1=CC=CC=C1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC;CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C;CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC;CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN;CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C.OC(=O)C=C/C(O)=O
InChI
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17-18H,4,9-11,22H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25Cl1N2O5
Molecular Weight 408.15
AlogP 2.48
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 100.21
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 111470-99-6
NORMAN SUSDAT
CONTENTS