6-ethyl-2-[4-(phenylsulfonyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile

Systemtic Name: 6-ethyl-2-[4-(phenylsulfonyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile Openeye Name: 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-6-ethyl-quinolin-1-ium-3-carbonitrile CAS Name: 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-6-ethyl-3-quinolin-1-iumcarbonitrile IUPAC Name: 2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-6-ethylquinolin-1-ium-3-carbonitrile Traditional Name: 2-(4-besyl-1,4-diazepan-1-yl)-6-ethyl-quinolin-1-ium-3-carbonitrile Formula: C23H25N4O2S+ MolecularWeight: 421.5352

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)[NH+]=C(C(=C2)C#N)N3CCCN(CC3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CCC1=CC2=C(C=C1)[NH+]=C(C(=C2)C#N)N3CCCN(CC3)S(=O)(=O)C4=CC=CC=C4

InChI

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