2-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Systemtic Name: 2-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline Openeye Name: 2-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline CAS Name: 2-[(3S)-1-(1,4-dithiepan-6-yl)-3-piperidin-1-iumyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline IUPAC Name: 2-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline Traditional Name: 2-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline Formula: C21H33N2O2S2+ MolecularWeight: 409.62892

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2CN(CCC2=C1)C3CCC[NH+](C3)C4CSCCSC4)OC

Isomeric SMILES

COC1=C(C=C2CN(CCC2=C1)[C@H]3CCC[NH+](C3)C4CSCCSC4)OC

InChI

InChI=1S/C21H32N2O2S2/c1-24-20-10-16-5-7-23(12-17(16)11-21(20)25-2)18-4-3-6-22(13-18)19-14-26-8-9-27-15-19/h10-11,18-19H,3-9,12-15H2,1-2H3/p+1/t18-/m0/s1