4,6-dimethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridin-1-ium-3-carbonitrile

Systemtic Name: 4,6-dimethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridin-1-ium-3-carbonitrile Openeye Name: 4,6-dimethyl-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]pyridin-1-ium-3-carbonitrile CAS Name: 4,6-dimethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-1-iumcarbonitrile IUPAC Name: 4,6-dimethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyridin-1-ium-3-carbonitrile Traditional Name: 4,6-dimethyl-2-(4-tosyl-1,4-diazepan-1-yl)pyridin-1-ium-3-carbonitrile Formula: C20H25N4O2S+ MolecularWeight: 385.5031

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C(=CC(=[NH+]3)C)C)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C(=CC(=[NH+]3)C)C)C#N

InChI

InChI=1S/C20H24N4O2S/c1-15-5-7-18(8-6-15)27(25,26)24-10-4-9-23(11-12-24)20-19(14-21)16(2)13-17(3)22-20/h5-8,13H,4,9-12H2,1-3H3/p+1