2-[[4-(azepan-1-ium-1-ylmethyl)piperidin-1-ium-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-(azepan-1-ium-1-ylmethyl)piperidin-1-ium-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(azepan-1-ium-1-ylmethyl)piperidin-1-ium-1-yl]methyl]-5-(p-tolyl)-1H-1,2,4-triazole-3-thione CAS Name: 2-[[4-(1-azepan-1-iumylmethyl)-1-piperidin-1-iumyl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(azepan-1-ium-1-ylmethyl)piperidin-1-ium-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(azepan-1-ium-1-ylmethyl)piperidin-1-ium-1-yl]methyl]-5-(p-tolyl)-1H-1,2,4-triazole-3-thione Formula: C22H35N5S+2 MolecularWeight: 401.6118

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCC(CC3)C[NH+]4CCCCCC4

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCC(CC3)C[NH+]4CCCCCC4

InChI

InChI=1S/C22H33N5S/c1-18-6-8-20(9-7-18)21-23-22(28)27(24-21)17-26-14-10-19(11-15-26)16-25-12-4-2-3-5-13-25/h6-9,19H,2-5,10-17H2,1H3,(H,23,24,28)/p+2