methyl 2-[3-cyano-6-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-phenyl-pyridin-2-yl]sulfanylethanoate

Systemtic Name: methyl 2-[3-cyano-6-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-phenyl-pyridin-2-yl]sulfanylethanoate Openeye Name: methyl 2-[[3-cyano-6-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-phenyl-2-pyridyl]sulfanyl]acetate CAS Name: 2-[[3-cyano-6-[4-(4-methyl-1-piperazin-4-iumyl)phenyl]-4-phenyl-2-pyridinyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[3-cyano-6-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-phenylpyridin-2-yl]sulfanylacetate Traditional Name: 2-[[3-cyano-6-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-phenyl-2-pyridyl]thio]acetic acid methyl ester Formula: C26H27N4O2S+ MolecularWeight: 459.58318

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=CC=C(C=C2)C3=NC(=C(C(=C3)C4=CC=CC=C4)C#N)SCC(=O)OC

Isomeric SMILES

C[NH+]1CCN(CC1)C2=CC=C(C=C2)C3=NC(=C(C(=C3)C4=CC=CC=C4)C#N)SCC(=O)OC

InChI

InChI=1S/C26H26N4O2S/c1-29-12-14-30(15-13-29)21-10-8-20(9-11-21)24-16-22(19-6-4-3-5-7-19)23(17-27)26(28-24)33-18-25(31)32-2/h3-11,16H,12-15,18H2,1-2H3/p+1