disodium 4-azanyl-3-[(6-azanyl-2,3-disulfonato-phenyl)methyl]benzene-1,2-disulfonate

Systemtic Name: disodium 4-azanyl-3-[(6-azanyl-2,3-disulfonato-phenyl)methyl]benzene-1,2-disulfonate Openeye Name: disodium 4-amino-3-[(6-amino-2,3-disulfonato-phenyl)methyl]benzene-1,2-disulfonate CAS Name: disodium 4-amino-3-[(6-amino-2,3-disulfonatophenyl)methyl]benzene-1,2-disulfonate IUPAC Name: disodium 4-amino-3-[(6-amino-2,3-disulfonatophenyl)methyl]benzene-1,2-disulfonate Traditional Name: disodium 4-amino-3-(6-amino-2,3-disulfonato-benzyl)benzene-1,2-disulfonate Formula: C13H10N2Na2O12S4-2 MolecularWeight: 560.46424

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1N)CC2=C(C=CC(=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C(=C1N)CC2=C(C=CC(=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C13H14N2O12S4.2Na/c14-8-1-3-10(28(16,17)18)12(30(22,23)24)6(8)5-7-9(15)2-4-11(29(19,20)21)13(7)31(25,26)27;;/h1-4H,5,14-15H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-4