2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S,4S)-4-oxidanyl-1-(phenylsulfonyl)pyrrolidin-3-yl]azanium

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S,4S)-4-oxidanyl-1-(phenylsulfonyl)pyrrolidin-3-yl]azanium Openeye Name: [(3S,4S)-1-(benzenesulfonyl)-4-hydroxy-pyrrolidin-3-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-ammonium CAS Name: [(3S,4S)-1-(benzenesulfonyl)-4-hydroxy-3-pyrrolidinyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylammonium IUPAC Name: [(3S,4S)-1-(benzenesulfonyl)-4-hydroxypyrrolidin-3-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium Traditional Name: [(3S,4S)-1-besyl-4-hydroxy-pyrrolidin-3-yl]-homoveratryl-methyl-ammonium Formula: C21H29N2O5S+ MolecularWeight: 421.53036

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CCC1=CC(=C(C=C1)OC)OC)C2CN(CC2O)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

C[NH+](CCC1=CC(=C(C=C1)OC)OC)[C@H]2CN(C[C@@H]2O)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H28N2O5S/c1-22(12-11-16-9-10-20(27-2)21(13-16)28-3)18-14-23(15-19(18)24)29(25,26)17-7-5-4-6-8-17/h4-10,13,18-19,24H,11-12,14-15H2,1-3H3/p+1/t18-,19-/m0/s1