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

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-(phenylsulfonyl)piperidin-3-yl]azanium Openeye Name: [(3S)-1-(benzenesulfonyl)-3-piperidyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-ammonium CAS Name: [(3S)-1-(benzenesulfonyl)-3-piperidinyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylammonium IUPAC Name: [(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium Traditional Name: [(3S)-1-besyl-3-piperidyl]-homoveratryl-methyl-ammonium Formula: C22H31N2O4S+ MolecularWeight: 419.55754

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CCC1=CC(=C(C=C1)OC)OC)C2CCCN(C2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

C[NH+](CCC1=CC(=C(C=C1)OC)OC)[C@H]2CCCN(C2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H30N2O4S/c1-23(15-13-18-11-12-21(27-2)22(16-18)28-3)19-8-7-14-24(17-19)29(25,26)20-9-5-4-6-10-20/h4-6,9-12,16,19H,7-8,13-15,17H2,1-3H3/p+1/t19-/m0/s1