[4-chloranyl-2-[[2-dimethylaminoethyl(3-methylbutanoyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [4-chloranyl-2-[[2-dimethylaminoethyl(3-methylbutanoyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [4-chloro-2-[[2-dimethylaminoethyl(3-methylbutanoyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [4-chloro-2-[[2-dimethylaminoethyl-(3-methyl-1-oxobutyl)amino]methyl]phenyl] ester IUPAC Name: [4-chloro-2-[[2-dimethylaminoethyl(3-methylbutanoyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [4-chloro-2-[[2-dimethylaminoethyl(isovaleryl)amino]methyl]phenyl] ester Formula: C18H29ClN2O4S MolecularWeight: 404.95186

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=C(C=C(C=C1)Cl)CN(CCN(C)C)C(=O)CC(C)C

Isomeric SMILES

CCS(=O)(=O)OC1=C(C=C(C=C1)Cl)CN(CCN(C)C)C(=O)CC(C)C

InChI

InChI=1S/C18H29ClN2O4S/c1-6-26(23,24)25-17-8-7-16(19)12-15(17)13-21(10-9-20(4)5)18(22)11-14(2)3/h7-8,12,14H,6,9-11,13H2,1-5H3