1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-(2-methoxyphenyl)piperazine

Systemtic Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-(2-methoxyphenyl)piperazine Openeye Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-(2-methoxyphenyl)piperazine CAS Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)-3-piperidin-1-iumyl]-4-(2-methoxyphenyl)piperazine IUPAC Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-(2-methoxyphenyl)piperazine Traditional Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-(2-methoxyphenyl)piperazine Formula: C21H34N3OS2+ MolecularWeight: 408.64416

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2CCN(CC2)C3CCC[NH+](C3)C4CSCCSC4

Isomeric SMILES

COC1=CC=CC=C1N2CCN(CC2)[C@H]3CCC[NH+](C3)C4CSCCSC4

InChI

InChI=1S/C21H33N3OS2/c1-25-21-7-3-2-6-20(21)23-11-9-22(10-12-23)18-5-4-8-24(15-18)19-16-26-13-14-27-17-19/h2-3,6-7,18-19H,4-5,8-17H2,1H3/p+1/t18-/m0/s1