disodium 6-azanyl-5-[[4-(2-bromanylprop-2-enoylamino)-2-(4-methyl-3-sulfonato-phenyl)sulfonyl-phenyl]diazenyl]naphthalene-2-sulfonate

Systemtic Name: disodium 6-azanyl-5-[[4-(2-bromanylprop-2-enoylamino)-2-(4-methyl-3-sulfonato-phenyl)sulfonyl-phenyl]diazenyl]naphthalene-2-sulfonate Openeye Name: disodium 6-amino-5-[4-(2-bromoprop-2-enoylamino)-2-(4-methyl-3-sulfonato-phenyl)sulfonyl-phenyl]azo-naphthalene-2-sulfonate CAS Name: disodium 6-amino-5-[4-[(2-bromo-1-oxoprop-2-enyl)amino]-2-(4-methyl-3-sulfonatophenyl)sulfonylphenyl]azo-2-naphthalenesulfonate IUPAC Name: disodium 6-amino-5-[[4-(2-bromoprop-2-enoylamino)-2-(4-methyl-3-sulfonatophenyl)sulfonylphenyl]diazenyl]naphthalene-2-sulfonate Traditional Name: disodium 6-amino-5-[4-[(2-bromoacryloyl)amino]-2-(4-methyl-3-sulfonato-phenyl)sulfonyl-phenyl]azo-naphthalene-2-sulfonate Formula: C26H19BrN4Na2O9S3 MolecularWeight: 753.529

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)C(=C)Br)N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)C(=C)Br)N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C26H21BrN4O9S3.2Na/c1-14-3-6-18(13-23(14)43(38,39)40)41(33,34)24-12-17(29-26(32)15(2)27)5-10-22(24)30-31-25-20-8-7-19(42(35,36)37)11-16(20)4-9-21(25)28;;/h3-13H,2,28H2,1H3,(H,29,32)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2