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

Systemtic Name: disodium 5-[[4-chloranyl-6-[(3-phosphonophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-methoxy-3-sulfonato-phenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate Openeye Name: disodium 5-[[4-chloro-6-(3-phosphonoanilino)-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-methoxy-3-sulfonato-phenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate CAS Name: disodium 5-[[4-chloro-6-(3-phosphonoanilino)-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-methoxy-3-sulfonatophenyl)-2-phenazin-10-iumyl]amino]benzenesulfonate IUPAC Name: disodium 5-[[4-chloro-6-(3-phosphonoanilino)-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfonatophenyl)methyl]amino]-10-(4-methoxy-3-sulfonatophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonate Traditional Name: disodium 5-[[4-chloro-6-(3-phosphonoanilino)-s-triazin-2-yl]amino]-2-[[8-[ethyl-(3-sulfonatobenzyl)amino]-10-(4-methoxy-3-sulfonato-phenyl)phenazin-10-ium-2-yl]amino]besylate Formula: C43H35ClN9Na2O13PS3 MolecularWeight: 1094.391801

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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)NC7=CC(=CC=C7)P(=O)(O)O)Cl)S(=O)(=O)[O-])N=C3C=C2)C8=CC(=C(C=C8)OC)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)NC7=CC(=CC=C7)P(=O)(O)O)Cl)S(=O)(=O)[O-])N=C3C=C2)C8=CC(=C(C=C8)OC)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C43H37ClN9O13PS3.2Na/c1-3-52(24-25-6-4-9-32(18-25)68(57,58)59)29-12-16-34-37(22-29)53(30-13-17-38(66-2)40(23-30)70(63,64)65)36-20-27(10-14-33(36)48-34)45-35-15-11-28(21-39(35)69(60,61)62)47-43-50-41(44)49-42(51-43)46-26-7-5-8-31(19-26)67(54,55)56;;/h4-23H,3,24H2,1-2H3,(H7,46,47,48,49,50,51,54,55,56,57,58,59,60,61,62,63,64,65);;/q;2*+1/p-2