[2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxidanylidene-ethyl] 2-cyano-N-hexyl-3-(4-methylpiperazin-4-ium-1-yl)-3-oxidanylidene-propanimidothioate

Systemtic Name: [2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxidanylidene-ethyl] 2-cyano-N-hexyl-3-(4-methylpiperazin-4-ium-1-yl)-3-oxidanylidene-propanimidothioate Openeye Name: [2-(2-isopropyl-6-methyl-anilino)-2-oxo-ethyl] 2-cyano-N-hexyl-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-propanimidothioate CAS Name: 2-cyano-N-hexyl-3-(4-methyl-1-piperazin-4-iumyl)-3-oxopropanimidothioic acid [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-cyano-N-hexyl-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropanimidothioate Traditional Name: 2-cyano-N-hexyl-3-keto-3-(4-methylpiperazin-4-ium-1-yl)thiopropionimidic acid [2-(2-isopropyl-6-methyl-anilino)-2-keto-ethyl] ester Formula: C27H42N5O2S+ MolecularWeight: 500.71968

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN=C(C(C#N)C(=O)N1CC[NH+](CC1)C)SCC(=O)NC2=C(C=CC=C2C(C)C)C

Isomeric SMILES

CCCCCCN=C(C(C#N)C(=O)N1CC[NH+](CC1)C)SCC(=O)NC2=C(C=CC=C2C(C)C)C

InChI

InChI=1S/C27H41N5O2S/c1-6-7-8-9-13-29-26(23(18-28)27(34)32-16-14-31(5)15-17-32)35-19-24(33)30-25-21(4)11-10-12-22(25)20(2)3/h10-12,20,23H,6-9,13-17,19H2,1-5H3,(H,30,33)/p+1