(phenylmethyl) 4-(4-methyl-2-oxidanidyl-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-(4-methyl-2-oxidanidyl-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-(4-methyl-2-oxido-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylate CAS Name: 4-[(4-methyl-2-oxido-5-isoquinolin-2-iumyl)sulfonyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 4-(4-methyl-2-oxido-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C23H25N3O5S MolecularWeight: 455.5267

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=C[N+](=C1)[O-])C=CC=C2S(=O)(=O)N3CCCN(CC3)C(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC1=C2C(=C[N+](=C1)[O-])C=CC=C2S(=O)(=O)N3CCCN(CC3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C23H25N3O5S/c1-18-15-25(28)16-20-9-5-10-21(22(18)20)32(29,30)26-12-6-11-24(13-14-26)23(27)31-17-19-7-3-2-4-8-19/h2-5,7-10,15-16H,6,11-14,17H2,1H3