5,7-dimethyl-2-[4-(phenylsulfonyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile

Systemtic Name: 5,7-dimethyl-2-[4-(phenylsulfonyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile Openeye Name: 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-5,7-dimethyl-quinolin-1-ium-3-carbonitrile CAS Name: 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-5,7-dimethyl-3-quinolin-1-iumcarbonitrile IUPAC Name: 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-5,7-dimethylquinolin-1-ium-3-carbonitrile Traditional Name: 2-(4-besyl-1,4-diazepan-1-yl)-5,7-dimethyl-quinolin-1-ium-3-carbonitrile Formula: C23H25N4O2S+ MolecularWeight: 421.5352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C=C(C(=[NH+]C2=C1)N3CCCN(CC3)S(=O)(=O)C4=CC=CC=C4)C#N)C

Isomeric SMILES

CC1=CC(=C2C=C(C(=[NH+]C2=C1)N3CCCN(CC3)S(=O)(=O)C4=CC=CC=C4)C#N)C

InChI

InChI=1S/C23H24N4O2S/c1-17-13-18(2)21-15-19(16-24)23(25-22(21)14-17)26-9-6-10-27(12-11-26)30(28,29)20-7-4-3-5-8-20/h3-5,7-8,13-15H,6,9-12H2,1-2H3/p+1