N-(3-methylsulfanylphenyl)-1-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide

Systemtic Name: N-(3-methylsulfanylphenyl)-1-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide Openeye Name: N-(3-methylsulfanylphenyl)-1-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide CAS Name: N-[3-(methylthio)phenyl]-1-[[1-phenyl-5-(1-pyrrolyl)-4-pyrazolyl]methyl]-4-piperidin-1-iumcarboxamide IUPAC Name: N-(3-methylsulfanylphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide Traditional Name: N-[3-(methylthio)phenyl]-1-[(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide Formula: C27H30N5OS+ MolecularWeight: 472.625

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)C2CC[NH+](CC2)CC3=C(N(N=C3)C4=CC=CC=C4)N5C=CC=C5

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)C2CC[NH+](CC2)CC3=C(N(N=C3)C4=CC=CC=C4)N5C=CC=C5

InChI

InChI=1S/C27H29N5OS/c1-34-25-11-7-8-23(18-25)29-26(33)21-12-16-30(17-13-21)20-22-19-28-32(24-9-3-2-4-10-24)27(22)31-14-5-6-15-31/h2-11,14-15,18-19,21H,12-13,16-17,20H2,1H3,(H,29,33)/p+1