hexasodium 6,13-bis(chloranyl)-3-[3-[[4-[(2,5-disulfonatophenyl)amino]-6-fluoranyl-1,3,5-triazin-2-yl]amino]propylamino]-10-[3-[[4-fluoranyl-6-[(2-oxidanidylperoxysulfanyl-5-sulfonato-phenyl)amino]-1,3,5-triazin-2-yl]amino]propylamino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonate

Systemtic Name: hexasodium 6,13-bis(chloranyl)-3-[3-[[4-[(2,5-disulfonatophenyl)amino]-6-fluoranyl-1,3,5-triazin-2-yl]amino]propylamino]-10-[3-[[4-fluoranyl-6-[(2-oxidanidylperoxysulfanyl-5-sulfonato-phenyl)amino]-1,3,5-triazin-2-yl]amino]propylamino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonate Openeye Name: hexasodium 6,13-dichloro-3-[3-[[4-(2,5-disulfonatoanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-10-[3-[[4-fluoro-6-(2-oxidoperoxysulfanyl-5-sulfonato-anilino)-1,3,5-triazin-2-yl]amino]propylamino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonate CAS Name: hexasodium 6,13-dichloro-3-[3-[[4-(2,5-disulfonatoanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-10-[3-[[4-fluoro-6-[2-(oxidodioxythio)-5-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]propylamino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonate IUPAC Name: hexasodium 6,13-dichloro-3-[3-[[4-(2,5-disulfonatoanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-10-[3-[[4-fluoro-6-(2-oxidoperoxysulfanyl-5-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]propylamino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonate Traditional Name: hexasodium 6,13-dichloro-3-[3-[[4-(2,5-disulfonatoanilino)-6-fluoro-s-triazin-2-yl]amino]propylamino]-10-[3-[[4-fluoro-6-[2-(oxidoperoxythio)-5-sulfonato-anilino]-s-triazin-2-yl]amino]propylamino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonate Formula: C42H28Cl2F2N14Na6O20S6 MolecularWeight: 1487.984946

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1S(=O)(=O)[O-])NC2=NC(=NC(=N2)F)NCCCNC3=C(C4=C(C=C3)N=C5C(=C(C6=NC7=C(C(=C(C=C7)NCCCNC8=NC(=NC(=N8)NC9=C(C=CC(=C9)S(=O)(=O)[O-])S(=O)(=O)[O-])F)S(=O)(=O)[O-])OC6=C5Cl)Cl)O4)S(=O)(=O)[O-])SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1S(=O)(=O)[O-])NC2=NC(=NC(=N2)F)NCCCNC3=C(C4=C(C=C3)N=C5C(=C(C6=NC7=C(C(=C(C=C7)NCCCNC8=NC(=NC(=N8)NC9=C(C=CC(=C9)S(=O)(=O)[O-])S(=O)(=O)[O-])F)S(=O)(=O)[O-])OC6=C5Cl)Cl)O4)S(=O)(=O)[O-])SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C42H34Cl2F2N14O20S6.6Na/c43-27-30-34(78-32-20(52-30)6-8-22(36(32)86(74,75)76)48-12-2-14-50-40-56-38(46)58-42(60-40)54-24-16-18(83(65,66)67)4-10-26(24)84(68,69)70)28(44)29-33(27)77-31-19(51-29)5-7-21(35(31)85(71,72)73)47-11-1-13-49-39-55-37(45)57-41(59-39)53-23-15-17(82(62,63)64)3-9-25(23)81-80-79-61;;;;;;/h3-10,15-16,47-48,61H,1-2,11-14H2,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,49,53,55,57,59)(H2,50,54,56,58,60);;;;;;/q;6*+1/p-6