1-(8-chloranyl-1-methyl-2-oxidanylidene-6-phenyl-3,4-dihydro-1,5-benzodiazocin-5-ium-5-yl)hexane-2-sulfonate

Systemtic Name: 1-(8-chloranyl-1-methyl-2-oxidanylidene-6-phenyl-3,4-dihydro-1,5-benzodiazocin-5-ium-5-yl)hexane-2-sulfonate Openeye Name: 1-(8-chloro-1-methyl-2-oxo-6-phenyl-3,4-dihydro-1,5-benzodiazocin-5-ium-5-yl)hexane-2-sulfonate CAS Name: 1-(8-chloro-1-methyl-2-oxo-6-phenyl-3,4-dihydro-1,5-benzodiazocin-5-ium-5-yl)-2-hexanesulfonate IUPAC Name: 1-(8-chloro-1-methyl-2-oxo-6-phenyl-3,4-dihydro-1,5-benzodiazocin-5-ium-5-yl)hexane-2-sulfonate Traditional Name: 1-(8-chloro-2-keto-1-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-5-ium-5-yl)hexane-2-sulfonate Formula: C23H27ClN2O4S MolecularWeight: 462.98948

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C[N+]1=C(C2=C(C=CC(=C2)Cl)N(C(=O)CC1)C)C3=CC=CC=C3)S(=O)(=O)[O-]

Isomeric SMILES

CCCCC(C[N+]1=C(C2=C(C=CC(=C2)Cl)N(C(=O)CC1)C)C3=CC=CC=C3)S(=O)(=O)[O-]

InChI

InChI=1S/C23H27ClN2O4S/c1-3-4-10-19(31(28,29)30)16-26-14-13-22(27)25(2)21-12-11-18(24)15-20(21)23(26)17-8-6-5-7-9-17/h5-9,11-12,15,19H,3-4,10,13-14,16H2,1-2H3