trisodium (6Z)-4-acetamido-6-[[5-(2-bromanylprop-2-enoylamino)-2-sulfonato-phenyl]hydrazinylidene]-5-oxidanylidene-naphthalene-1,7-disulfonate

Systemtic Name: trisodium (6Z)-4-acetamido-6-[[5-(2-bromanylprop-2-enoylamino)-2-sulfonato-phenyl]hydrazinylidene]-5-oxidanylidene-naphthalene-1,7-disulfonate Openeye Name: trisodium (6Z)-4-acetamido-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonato-phenyl]hydrazono]-5-oxo-naphthalene-1,7-disulfonate CAS Name: trisodium (6Z)-4-acetamido-6-[[5-[(2-bromo-1-oxoprop-2-enyl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-1,7-disulfonate IUPAC Name: trisodium (6Z)-4-acetamido-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-1,7-disulfonate Traditional Name: trisodium (6Z)-4-acetamido-6-[[5-[(2-bromoacryloyl)amino]-2-sulfonato-phenyl]hydrazono]-5-keto-naphthalene-1,7-disulfonate Formula: C21H14BrN4Na3O12S3 MolecularWeight: 759.42377

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C(C=CC(=C3)NC(=O)C(=C)Br)S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(/C(=N\NC3=C(C=CC(=C3)NC(=O)C(=C)Br)S(=O)(=O)[O-])/C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C21H17BrN4O12S3.3Na/c1-9(22)21(29)24-11-3-5-16(40(33,34)35)14(7-11)25-26-19-17(41(36,37)38)8-12-15(39(30,31)32)6-4-13(23-10(2)27)18(12)20(19)28;;;/h3-8,25H,1H2,2H3,(H,23,27)(H,24,29)(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/b26-19+;;;