disodium 3-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]benzoate

Systemtic Name: disodium 3-[[4-azanyl-9,10-bis(oxidanylidene)-3-sulfo-anthracen-1-yl]amino]benzoate Openeye Name: disodium 3-[(4-amino-9,10-dioxo-3-sulfo-1-anthryl)amino]benzoate CAS Name: disodium 3-[(4-amino-9,10-dioxo-3-sulfo-1-anthracenyl)amino]benzoate IUPAC Name: disodium 3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoate Traditional Name: disodium 3-[(4-amino-9,10-diketo-3-sulfo-1-anthryl)amino]benzoate Formula: C42H26N4Na2O14S2 MolecularWeight: 920.78378

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=CC(=C4)C(=O)[O-])S(=O)(=O)O)N.C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=CC(=C4)C(=O)[O-])S(=O)(=O)O)N.[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=CC(=C4)C(=O)[O-])S(=O)(=O)O)N.C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=CC(=C4)C(=O)[O-])S(=O)(=O)O)N.[Na+].[Na+]

InChI

InChI=1S/2C21H14N2O7S.2Na/c2*22-18-15(31(28,29)30)9-14(23-11-5-3-4-10(8-11)21(26)27)16-17(18)20(25)13-7-2-1-6-12(13)19(16)24;;/h2*1-9,23H,22H2,(H,26,27)(H,28,29,30);;/q;;2*+1/p-2