2,4-dimethyl-1H-1,5-benzodiazepin-5-ium-6-carboxylic acid; hydrogen sulfate

Systemtic Name: 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium-6-carboxylic acid; hydrogen sulfate Openeye Name: 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium-6-carboxylic acid; hydrogen sulfate CAS Name: 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium-6-carboxylic acid; hydrogen sulfate IUPAC Name: 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium-6-carboxylic acid; hydrogen sulfate Traditional Name: 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium-6-carboxylic acid bisulfate Formula: C12H14N2O6S MolecularWeight: 314.31436

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C2=C(C=CC=C2N1)C(=O)O)C.OS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC(=[NH+]C2=C(C=CC=C2N1)C(=O)O)C.OS(=O)(=O)[O-]

InChI

InChI=1S/C12H12N2O2.H2O4S/c1-7-6-8(2)14-11-9(12(15)16)4-3-5-10(11)13-7;1-5(2,3)4/h3-6,13H,1-2H3,(H,15,16);(H2,1,2,3,4)