trisodium 2-[(E)-2-(4-nitro-2-sulfonato-phenyl)ethenyl]-5-[oxidanidyl-[4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]imino-azaniumyl]benzenesulfonate

Systemtic Name: trisodium 2-[(E)-2-(4-nitro-2-sulfonato-phenyl)ethenyl]-5-[oxidanidyl-[4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]imino-azaniumyl]benzenesulfonate Openeye Name: trisodium 2-[(E)-2-(4-nitro-2-sulfonato-phenyl)vinyl]-5-[oxido-[[4-(4-sulfonatophenyl)azo-1-naphthyl]imino]ammonio]benzenesulfonate CAS Name: trisodium 2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-[oxido-[[4-(4-sulfonatophenyl)azo-1-naphthalenyl]imino]ammonio]benzenesulfonate IUPAC Name: trisodium 2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]iminoazaniumyl]benzenesulfonate Traditional Name: trisodium 2-[(E)-2-(4-nitro-2-sulfonato-phenyl)vinyl]-5-[oxido-[[4-(4-sulfonatophenyl)azo-1-naphthyl]imino]ammonio]besylate Formula: C30H18N5Na3O12S3 MolecularWeight: 805.65453

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CC=C2N=[N+](C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[O-])N=NC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C(=CC=C2N=[N+](C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[O-])N=NC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C30H21N5O12S3.3Na/c36-34(33-28-16-15-27(25-3-1-2-4-26(25)28)32-31-21-9-13-24(14-10-21)48(39,40)41)22-11-7-19(29(17-22)49(42,43)44)5-6-20-8-12-23(35(37)38)18-30(20)50(45,46)47;;;/h1-18H,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b6-5+,32-31?,34-33?;;;