calcium 4-[[1,3-bis(oxidanylidene)-1-phenylazanyl-butan-2-yl]diazenyl]-3-nitro-benzenesulfonate

Systemtic Name: calcium 4-[[1,3-bis(oxidanylidene)-1-phenylazanyl-butan-2-yl]diazenyl]-3-nitro-benzenesulfonate Openeye Name: calcium 3-nitro-4-[2-oxo-1-(phenylcarbamoyl)propyl]azo-benzenesulfonate CAS Name: calcium 4-(1-anilino-1,3-dioxobutan-2-yl)azo-3-nitrobenzenesulfonate IUPAC Name: calcium 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonate Traditional Name: calcium 4-[2-keto-1-(phenylcarbamoyl)propyl]azo-3-nitro-besylate Formula: C32H26CaN8O14S2 MolecularWeight: 850.80204

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])[N+](=O)[O-].CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])[N+](=O)[O-].[Ca+2]

Isomeric SMILES

CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])[N+](=O)[O-].CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])[N+](=O)[O-].[Ca+2]

InChI

InChI=1S/2C16H14N4O7S.Ca/c2*1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24;/h2*2-9,15H,1H3,(H,17,22)(H,25,26,27);/q;;+2/p-2