trisodium (3E)-7-[[4-chloranyl-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonato-phenyl)hydrazinylidene]-4-oxidanylidene-naphthalene-2-sulfonate

Systemtic Name: trisodium (3E)-7-[[4-chloranyl-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonato-phenyl)hydrazinylidene]-4-oxidanylidene-naphthalene-2-sulfonate Openeye Name: trisodium (3E)-7-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonato-phenyl)hydrazono]-4-oxo-naphthalene-2-sulfonate CAS Name: trisodium (3E)-7-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)hydrazinylidene]-4-oxo-2-naphthalenesulfonate IUPAC Name: trisodium (3E)-7-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate Traditional Name: trisodium (3E)-7-[[4-chloro-6-(3-sulfonatoanilino)-s-triazin-2-yl]amino]-4-keto-3-[(4-methoxy-2-sulfonato-phenyl)hydrazono]naphthalene-2-sulfonate Formula: C26H17ClN7Na3O11S3 MolecularWeight: 804.07079

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)NN=C2C(=CC3=C(C2=O)C=CC(=C3)NC4=NC(=NC(=N4)Cl)NC5=CC(=CC=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

COC1=CC(=C(C=C1)N/N=C\2/C(=CC3=C(C2=O)C=CC(=C3)NC4=NC(=NC(=N4)Cl)NC5=CC(=CC=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C26H20ClN7O11S3.3Na/c1-45-16-6-8-19(20(12-16)47(39,40)41)33-34-22-21(48(42,43)44)10-13-9-15(5-7-18(13)23(22)35)29-26-31-24(27)30-25(32-26)28-14-3-2-4-17(11-14)46(36,37)38;;;/h2-12,33H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32);;;/q;3*+1/p-3/b34-22-;;;