tristrontium 3-[(3-azanyl-5-sulfonato-phenyl)carbonylamino]-5-sulfonato-benzoate docosahydrate

Systemtic Name: tristrontium 3-[(3-azanyl-5-sulfonato-phenyl)carbonylamino]-5-sulfonato-benzoate docosahydrate Openeye Name: tristrontium 3-[(3-amino-5-sulfonato-benzoyl)amino]-5-sulfonato-benzoate docosahydrate CAS Name: tristrontium 3-[[(3-amino-5-sulfonatophenyl)-oxomethyl]amino]-5-sulfonatobenzoate docosahydrate IUPAC Name: tristrontium 3-[(3-amino-5-sulfonatobenzoyl)amino]-5-sulfonatobenzoate docosahydrate Traditional Name: tristrontium 3-[(3-amino-5-sulfonato-benzoyl)amino]-5-sulfonato-benzoate docosahydrate Formula: C28H62N4O40S4Sr3 MolecularWeight: 1485.91468

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1N)S(=O)(=O)[O-])C(=O)NC2=CC(=CC(=C2)C(=O)[O-])S(=O)(=O)[O-].C1=C(C=C(C=C1N)S(=O)(=O)[O-])C(=O)NC2=CC(=CC(=C2)C(=O)[O-])S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Sr+2].[Sr+2].[Sr+2]

Isomeric SMILES

C1=C(C=C(C=C1N)S(=O)(=O)[O-])C(=O)NC2=CC(=CC(=C2)C(=O)[O-])S(=O)(=O)[O-].C1=C(C=C(C=C1N)S(=O)(=O)[O-])C(=O)NC2=CC(=CC(=C2)C(=O)[O-])S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Sr+2].[Sr+2].[Sr+2]

InChI

InChI=1S/2C14H12N2O9S2.22H2O.3Sr/c2*15-9-1-7(3-11(5-9)26(20,21)22)13(17)16-10-2-8(14(18)19)4-12(6-10)27(23,24)25;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1-6H,15H2,(H,16,17)(H,18,19)(H,20,21,22)(H,23,24,25);22*1H2;;;/q;;;;;;;;;;;;;;;;;;;;;;;;3*+2/p-6