7-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile

Systemtic Name: 7-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile Openeye Name: 7-methyl-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile CAS Name: 7-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-quinolin-1-iumcarbonitrile IUPAC Name: 7-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile Traditional Name: 7-methyl-2-(4-tosyl-1,4-diazepan-1-yl)quinolin-1-ium-3-carbonitrile Formula: C23H25N4O2S+ MolecularWeight: 421.5352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=[NH+]C4=C(C=CC(=C4)C)C=C3C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=[NH+]C4=C(C=CC(=C4)C)C=C3C#N

InChI

InChI=1S/C23H24N4O2S/c1-17-5-8-21(9-6-17)30(28,29)27-11-3-10-26(12-13-27)23-20(16-24)15-19-7-4-18(2)14-22(19)25-23/h4-9,14-15H,3,10-13H2,1-2H3/p+1