1-[4-(4-methyl-2-oxidanidyl-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

Systemtic Name: 1-[4-(4-methyl-2-oxidanidyl-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone Openeye Name: 1-[4-(4-methyl-2-oxido-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone CAS Name: 1-[4-[(4-methyl-2-oxido-5-isoquinolin-2-iumyl)sulfonyl]-1,4-diazepan-1-yl]ethanone IUPAC Name: 1-[4-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone Traditional Name: 1-[4-(4-methyl-2-oxido-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone Formula: C17H21N3O4S MolecularWeight: 363.43134

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=C[N+](=C1)[O-])C=CC=C2S(=O)(=O)N3CCCN(CC3)C(=O)C

Isomeric SMILES

CC1=C2C(=C[N+](=C1)[O-])C=CC=C2S(=O)(=O)N3CCCN(CC3)C(=O)C

InChI

InChI=1S/C17H21N3O4S/c1-13-11-19(22)12-15-5-3-6-16(17(13)15)25(23,24)20-8-4-7-18(9-10-20)14(2)21/h3,5-6,11-12H,4,7-10H2,1-2H3