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

Systemtic Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-(2-methylphenyl)piperazine Openeye Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-(o-tolyl)piperazine CAS Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)-3-piperidin-1-iumyl]-4-(2-methylphenyl)piperazine IUPAC Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-(2-methylphenyl)piperazine Traditional Name: 1-[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]-4-(o-tolyl)piperazine Formula: C21H34N3S2+ MolecularWeight: 392.64476

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CCN(CC2)C3CCC[NH+](C3)C4CSCCSC4

Isomeric SMILES

CC1=CC=CC=C1N2CCN(CC2)[C@H]3CCC[NH+](C3)C4CSCCSC4

InChI

InChI=1S/C21H33N3S2/c1-18-5-2-3-7-21(18)23-11-9-22(10-12-23)19-6-4-8-24(15-19)20-16-25-13-14-26-17-20/h2-3,5,7,19-20H,4,6,8-17H2,1H3/p+1/t19-/m0/s1