[2-methyl-3-(methylamino)-1-oxidanyl-1H-2-benzazepin-2-ium-5-yl] 4-methylbenzenesulfonate

Systemtic Name: [2-methyl-3-(methylamino)-1-oxidanyl-1H-2-benzazepin-2-ium-5-yl] 4-methylbenzenesulfonate Openeye Name: [1-hydroxy-2-methyl-3-(methylamino)-1H-2-benzazepin-2-ium-5-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-hydroxy-2-methyl-3-(methylamino)-1H-2-benzazepin-2-ium-5-yl] ester IUPAC Name: [1-hydroxy-2-methyl-3-(methylamino)-1H-2-benzazepin-2-ium-5-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-hydroxy-2-methyl-3-(methylamino)-1H-2-benzazepin-2-ium-5-yl] ester Formula: C19H21N2O4S+ MolecularWeight: 373.44604

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=[N+](C(C3=CC=CC=C32)O)C)NC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=[N+](C(C3=CC=CC=C32)O)C)NC

InChI

InChI=1S/C19H20N2O4S/c1-13-8-10-14(11-9-13)26(23,24)25-17-12-18(20-2)21(3)19(22)16-7-5-4-6-15(16)17/h4-12,19,22H,1-3H3/p+1