trisodium 5-azanyl-8-[[4-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]amino]-3-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-1,2-disulfonate

Systemtic Name: trisodium 5-azanyl-8-[[4-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]amino]-3-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-1,2-disulfonate Openeye Name: trisodium 5-amino-8-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-sulfonato-anilino]-9,10-dioxo-anthracene-1,2-disulfonate CAS Name: trisodium 5-amino-8-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-sulfonatoanilino]-9,10-dioxoanthracene-1,2-disulfonate IUPAC Name: trisodium 5-amino-8-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-sulfonatoanilino]-9,10-dioxoanthracene-1,2-disulfonate Traditional Name: trisodium 5-amino-8-[4-[(4,6-dichloro-s-triazin-2-yl)amino]-3-sulfonato-anilino]-9,10-diketo-anthracene-1,2-disulfonate Formula: C23H11Cl2N6Na3O11S3 MolecularWeight: 783.43735

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC2=C3C(=C(C=C2)N)C(=O)C4=C(C3=O)C(=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC5=NC(=NC(=N5)Cl)Cl.[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1NC2=C3C(=C(C=C2)N)C(=O)C4=C(C3=O)C(=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC5=NC(=NC(=N5)Cl)Cl.[Na+].[Na+].[Na+]

InChI

InChI=1S/C23H14Cl2N6O11S3.3Na/c24-21-29-22(25)31-23(30-21)28-11-4-1-8(7-14(11)44(37,38)39)27-12-5-3-10(26)16-17(12)19(33)15-9(18(16)32)2-6-13(43(34,35)36)20(15)45(40,41)42;;;/h1-7,27H,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,28,29,30,31);;;/q;3*+1/p-3