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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2CCN(CC2)C3CCC[NH+](C3)C4CSCCSC4

Isomeric SMILES

COC1=CC=C(C=C1)N2CCN(CC2)[C@H]3CCC[NH+](C3)C4CSCCSC4

InChI

InChI=1S/C21H33N3OS2/c1-25-21-6-4-18(5-7-21)22-9-11-23(12-10-22)19-3-2-8-24(15-19)20-16-26-13-14-27-17-20/h4-7,19-20H,2-3,8-17H2,1H3/p+1/t19-/m0/s1