disodium 5-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-sulfonatophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate

Systemtic Name: disodium 5-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-sulfonatophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate Openeye Name: disodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-sulfonatophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate CAS Name: disodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-sulfonatophenyl)-2-phenazin-10-iumyl]amino]benzenesulfonate IUPAC Name: disodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-sulfonatophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate Traditional Name: disodium 5-[(4,6-dichloro-s-triazin-2-yl)amino]-2-[[8-[ethyl-(3-sulfonatobenzyl)amino]-10-(4-sulfonatophenyl)phenazin-10-ium-2-yl]amino]besylate Formula: C36H26Cl2N8Na2O9S3 MolecularWeight: 927.72038

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC3=[N+](C4=C(C=CC(=C4)NC5=C(C=C(C=C5)NC6=NC(=NC(=N6)Cl)Cl)S(=O)(=O)[O-])N=C3C=C2)C7=CC=C(C=C7)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC3=[N+](C4=C(C=CC(=C4)NC5=C(C=C(C=C5)NC6=NC(=NC(=N6)Cl)Cl)S(=O)(=O)[O-])N=C3C=C2)C7=CC=C(C=C7)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C36H28Cl2N8O9S3.2Na/c1-2-45(20-21-4-3-5-27(16-21)57(50,51)52)25-10-15-29-32(19-25)46(24-8-11-26(12-9-24)56(47,48)49)31-17-22(6-13-28(31)41-29)39-30-14-7-23(18-33(30)58(53,54)55)40-36-43-34(37)42-35(38)44-36;;/h3-19H,2,20H2,1H3,(H4,40,41,42,43,44,47,48,49,50,51,52,53,54,55);;/q;2*+1/p-2