1H-1,4-benzodiazepine; 4-methylbenzenesulfonic acid

Systemtic Name: 1H-1,4-benzodiazepine; 4-methylbenzenesulfonic acid Openeye Name: 1H-1,4-benzodiazepine; 4-methylbenzenesulfonic acid CAS Name: 1H-1,4-benzodiazepine; 4-methylbenzenesulfonic acid IUPAC Name: 1H-1,4-benzodiazepine; 4-methylbenzenesulfonic acid Traditional Name: 1H-1,4-benzodiazepine; tosylic acid Formula: C23H24N2O6S2 MolecularWeight: 488.57646

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C=NC=CN2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C=NC=CN2

InChI

InChI=1S/C9H8N2.2C7H8O3S/c1-2-4-9-8(3-1)7-10-5-6-11-9;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-7,11H;2*2-5H,1H3,(H,8,9,10)