2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[4-(phenylmethyl)-5-sulfanyl-1,2-dithiol-3-ylidene]cyclohexa-2,5-dien-1-one hydrochloride

Systemtic Name: 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[4-(phenylmethyl)-5-sulfanyl-1,2-dithiol-3-ylidene]cyclohexa-2,5-dien-1-one hydrochloride Openeye Name: 4-(4-benzyl-5-sulfanyl-dithiol-3-ylidene)-2,6-bis[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-dien-1-one hydrochloride CAS Name: 4-[5-mercapto-4-(phenylmethyl)-3-dithiolylidene]-2,6-bis[(4-methyl-1-piperazinyl)methyl]-1-cyclohexa-2,5-dienone hydrochloride IUPAC Name: 4-(4-benzyl-5-sulfanyldithiol-3-ylidene)-2,6-bis[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-dien-1-one hydrochloride Traditional Name: 4-(4-benzyl-5-mercapto-dithiol-3-ylidene)-2,6-bis[(4-methylpiperazino)methyl]cyclohexa-2,5-dien-1-one hydrochloride Formula: C28H37ClN4OS3 MolecularWeight: 577.26758

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CC2=CC(=C3C(=C(SS3)S)CC4=CC=CC=C4)C=C(C2=O)CN5CCN(CC5)C.Cl

Isomeric SMILES

CN1CCN(CC1)CC2=CC(=C3C(=C(SS3)S)CC4=CC=CC=C4)C=C(C2=O)CN5CCN(CC5)C.Cl

InChI

InChI=1S/C28H36N4OS3.ClH/c1-29-8-12-31(13-9-29)19-23-17-22(18-24(26(23)33)20-32-14-10-30(2)11-15-32)27-25(28(34)36-35-27)16-21-6-4-3-5-7-21;/h3-7,17-18,34H,8-16,19-20H2,1-2H3;1H