4-(azepan-1-yl)-6-methyl-3-(phenylsulfonyl)quinolin-1-ium

Systemtic Name: 4-(azepan-1-yl)-6-methyl-3-(phenylsulfonyl)quinolin-1-ium Openeye Name: 4-(azepan-1-yl)-3-(benzenesulfonyl)-6-methyl-quinolin-1-ium CAS Name: 4-(1-azepanyl)-3-(benzenesulfonyl)-6-methylquinolin-1-ium IUPAC Name: 4-(azepan-1-yl)-3-(benzenesulfonyl)-6-methylquinolin-1-ium Traditional Name: 4-(azepan-1-yl)-3-besyl-6-methyl-quinolin-1-ium Formula: C22H25N2O2S+ MolecularWeight: 381.5111

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=CC=C3)N4CCCCCC4

Isomeric SMILES

CC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=CC=C3)N4CCCCCC4

InChI

InChI=1S/C22H24N2O2S/c1-17-11-12-20-19(15-17)22(24-13-7-2-3-8-14-24)21(16-23-20)27(25,26)18-9-5-4-6-10-18/h4-6,9-12,15-16H,2-3,7-8,13-14H2,1H3/p+1