calcium 1-[[9,10-bis(oxidanylidene)anthracen-1-yl]amino]-1-oxidanylidene-pentane-2-sulfonate

Systemtic Name: calcium 1-[[9,10-bis(oxidanylidene)anthracen-1-yl]amino]-1-oxidanylidene-pentane-2-sulfonate Openeye Name: calcium 1-[(9,10-dioxo-1-anthryl)amino]-1-oxo-pentane-2-sulfonate CAS Name: calcium 1-[(9,10-dioxo-1-anthracenyl)amino]-1-oxo-2-pentanesulfonate IUPAC Name: calcium 1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopentane-2-sulfonate Traditional Name: calcium 1-[(9,10-diketo-1-anthryl)amino]-1-keto-pentane-2-sulfonate Formula: C38H32CaN2O12S2 MolecularWeight: 812.87488

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)[O-].CCCC(C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CCCC(C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)[O-].CCCC(C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C19H17NO6S.Ca/c2*1-2-6-15(27(24,25)26)19(23)20-14-10-5-9-13-16(14)18(22)12-8-4-3-7-11(12)17(13)21;/h2*3-5,7-10,15H,2,6H2,1H3,(H,20,23)(H,24,25,26);/q;;+2/p-2