2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-3-yl]-methyl-azanium

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-3-yl]-methyl-azanium Openeye Name: 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(1,4-dithiepan-6-yl)-3-piperidyl]-methyl-ammonium CAS Name: 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(1,4-dithiepan-6-yl)-3-piperidinyl]-methylammonium IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-3-yl]-methylazanium Traditional Name: [(3S)-1-(1,4-dithiepan-6-yl)-3-piperidyl]-homoveratryl-methyl-ammonium Formula: C21H35N2O2S2+ MolecularWeight: 411.6448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CCC1=CC(=C(C=C1)OC)OC)C2CCCN(C2)C3CSCCSC3

Isomeric SMILES

C[NH+](CCC1=CC(=C(C=C1)OC)OC)[C@H]2CCCN(C2)C3CSCCSC3

InChI

InChI=1S/C21H34N2O2S2/c1-22(10-8-17-6-7-20(24-2)21(13-17)25-3)18-5-4-9-23(14-18)19-15-26-11-12-27-16-19/h6-7,13,18-19H,4-5,8-12,14-16H2,1-3H3/p+1/t18-/m0/s1