1-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-4-phenyl-1,2,3,4-tetrazol-5-one

Systemtic Name: 1-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-4-phenyl-1,2,3,4-tetrazol-5-one Openeye Name: 1-phenyl-4-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]tetrazol-5-one CAS Name: 1-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-4-phenyl-5-tetrazolone IUPAC Name: 1-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one Traditional Name: 1-phenyl-4-[(4-tosyl-1,4-diazepan-1-ium-1-yl)methyl]tetrazol-5-one Formula: C20H25N6O3S+ MolecularWeight: 429.5159

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CN3C(=O)N(N=N3)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CN3C(=O)N(N=N3)C4=CC=CC=C4

InChI

InChI=1S/C20H24N6O3S/c1-17-8-10-19(11-9-17)30(28,29)24-13-5-12-23(14-15-24)16-25-20(27)26(22-21-25)18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3/p+1