tricalcium 4-nitroso-3-oxidanidyl-naphthalene-2,7-disulfonate

Systemtic Name: tricalcium 4-nitroso-3-oxidanidyl-naphthalene-2,7-disulfonate Openeye Name: tricalcium 4-nitroso-3-oxido-naphthalene-2,7-disulfonate CAS Name: tricalcium 4-nitroso-3-oxidonaphthalene-2,7-disulfonate IUPAC Name: tricalcium 4-nitroso-3-oxidonaphthalene-2,7-disulfonate Traditional Name: tricalcium 4-nitroso-3-oxido-naphthalene-2,7-disulfonate Formula: C20H8Ca3N2O16S4 MolecularWeight: 780.77532

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])[O-])N=O.C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])[O-])N=O.[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])[O-])N=O.C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])[O-])N=O.[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C10H7NO8S2.3Ca/c2*12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13;;;/h2*1-4,12H,(H,14,15,16)(H,17,18,19);;;/q;;3*+2/p-6