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

Systemtic Name: trisodium 1-azanyl-4-[[3-[[4-chloranyl-6-(4-sulfonatophenoxy)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate Openeye Name: trisodium 1-amino-4-[3-[[4-chloro-6-(4-sulfonatophenoxy)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonato-anilino]-9,10-dioxo-anthracene-2-sulfonate CAS Name: trisodium 1-amino-4-[3-[[4-chloro-6-(4-sulfonatophenoxy)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxo-2-anthracenesulfonate IUPAC Name: trisodium 1-amino-4-[3-[[4-chloro-6-(4-sulfonatophenoxy)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate Traditional Name: trisodium 1-amino-4-[3-[[4-chloro-6-(4-sulfonatophenoxy)-s-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonato-anilino]-9,10-diketo-anthracene-2-sulfonate Formula: C32H22ClN6Na3O12S3 MolecularWeight: 883.16739

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)Cl)OC3=CC=C(C=C3)S(=O)(=O)[O-])C)S(=O)(=O)[O-])C)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)Cl)OC3=CC=C(C=C3)S(=O)(=O)[O-])C)S(=O)(=O)[O-])C)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C32H25ClN6O12S3.3Na/c1-13-25(35-20-12-21(53(45,46)47)24(34)23-22(20)27(40)18-6-4-5-7-19(18)28(23)41)14(2)29(54(48,49)50)15(3)26(13)36-31-37-30(33)38-32(39-31)51-16-8-10-17(11-9-16)52(42,43)44;;;/h4-12,35H,34H2,1-3H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,36,37,38,39);;;/q;3*+1/p-3