disodium 5-azido-1-[(3-azido-1,6-disulfonato-cyclohexa-2,4-dien-1-yl)methyl]cyclohexa-3,5-diene-1,2-disulfonate dihydrate

Systemtic Name: disodium 5-azido-1-[(3-azido-1,6-disulfonato-cyclohexa-2,4-dien-1-yl)methyl]cyclohexa-3,5-diene-1,2-disulfonate dihydrate Openeye Name: disodium 5-azido-1-[(3-azido-1,6-disulfonato-cyclohexa-2,4-dien-1-yl)methyl]cyclohexa-3,5-diene-1,2-disulfonate dihydrate CAS Name: disodium 5-azido-1-[(3-azido-1,6-disulfonato-1-cyclohexa-2,4-dienyl)methyl]cyclohexa-3,5-diene-1,2-disulfonate dihydrate IUPAC Name: disodium 5-azido-1-[(3-azido-1,6-disulfonatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-3,5-diene-1,2-disulfonate dihydrate Traditional Name: disodium 5-azido-1-[(3-azido-1,6-disulfonato-cyclohexa-2,4-dien-1-yl)methyl]cyclohexa-3,5-diene-1,2-disulfonate dihydrate Formula: C13H14N6Na2O14S4-2 MolecularWeight: 652.5216

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(C1S(=O)(=O)[O-])(CC2(C=C(C=CC2S(=O)(=O)[O-])N=[N+]=[N-])S(=O)(=O)[O-])S(=O)(=O)[O-])N=[N+]=[N-].O.O.[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC(C1S(=O)(=O)[O-])(CC2(C=C(C=CC2S(=O)(=O)[O-])N=[N+]=[N-])S(=O)(=O)[O-])S(=O)(=O)[O-])N=[N+]=[N-].O.O.[Na+].[Na+]

InChI

InChI=1S/C13H14N6O12S4.2Na.2H2O/c14-18-16-8-1-3-10(32(20,21)22)12(5-8,34(26,27)28)7-13(35(29,30)31)6-9(17-19-15)2-4-11(13)33(23,24)25;;;;/h1-6,10-11H,7H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;2*1H2/q;2*+1;;/p-4