heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide)

C163H96ClN36Na17O67S12 — CID 159991694

IUPACheptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide)
SMILESCc1cccc(/N=N/c2[c-]cc3cc(S(=O)(=O)[O-])cc(Nc4nc(O)nc(Nc5cc(C(=O)[O-])cc(C(=O)[O-])c5)n4)c3c2O)c1.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(Nc5nc(N)nc(Nc6cc(C(=O)[O-])cc(C(=O)[O-])c6)n5)c4)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(Nc5nc(O)nc(Nc6cccc(C(=O)[O-])c6)n5)c4)ccc31)C(=O)c1ccccc1-2.O=C(O)c1ccccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2c1O.O=C([O-])c1cc(Nc2nc(O)nc(Nc3cc(S(=O)(=O)[O-])cc4c[c-]c(/N=N/c5ccc(Cl)cc5)c(O)c34)n2)cc(C(=O)[O-])c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C41H26N8O10S.C40H25N7O9S.C28H20N7O9S.C27H17ClN7O9S.C27H19N7O9S.17Na.7O3S/c1-49-28-13-12-26(31-32(28)30(24-9-5-6-10-25(24)35(31)51)33(36(49)52)34(50)19-7-3-2-4-8-19)43-22-11-14-29(60(57,58)59)27(18-22)45-41-47-39(42)46-40(48-41)44-23-16-20(37(53)54)15-21(17-23)38(55)56;1-47-28-16-15-26(31-32(28)30(24-12-5-6-13-25(24)35(31)49)33(36(47)50)34(48)20-8-3-2-4-9-20)41-23-14-17-29(57(54,55)56)27(19-23)43-39-44-38(45-40(53)46-39)42-22-11-7-10-21(18-22)37(51)52;1-13-3-2-4-17(7-13)34-35-20-6-5-14-11-19(45(42,43)44)12-21(22(14)23(20)36)30-27-31-26(32-28(41)33-27)29-18-9-15(24(37)38)8-16(10-18)25(39)40;28-15-2-4-16(5-3-15)34-35-19-6-1-12-10-18(45(42,43)44)11-20(21(12)22(19)36)30-26-31-25(32-27(41)33-26)29-17-8-13(23(37)38)7-14(9-17)24(39)40;35-22-19(34-33-18-8-4-2-6-16(18)24(38)39)10-9-13-11-14(44(41,42)43)12-20(21(13)22)29-26-30-25(31-27(40)32-26)28-17-7-3-1-5-15(17)23(36)37;;;;;;;;;;;;;;;;;;7*1-4(2)3/h2-3,5-10,12-18,43H,1H3,(H,53,54)(H,55,56)(H,57,58,59)(H4,42,44,45,46,47,48);2-3,5-13,15-19,41H,1H3,(H,51,52)(H,54,55,56)(H3,42,43,44,45,46,53);2-5,7-12,36H,1H3,(H,37,38)(H,39,40)(H,42,43,44)(H3,29,30,31,32,33,41);1-5,7-11,36H,(H,37,38)(H,39,40)(H,42,43,44)(H3,29,30,31,32,33,41);1-12,35H,(H,36,37)(H,38,39)(H,41,42,43)(H3,28,29,30,31,32,40);;;;;;;;;;;;;;;;;;;;;;;;/q2*-2;2*-1;;17*+1;;;;;;;/p-11/b;;2*35-34+;34-33+;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyAXEMXAGHUNOWAS-DRYDXQANSA-C
MW4441.83 g/mol
LogP-42.30
Rot. Bonds48

About heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide)

heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide) (PubChem CID 159991694) has the molecular formula C163H96ClN36Na17O67S12 and a molecular weight of 4441.83 g/mol. Its IUPAC name is heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide).

Molecular Properties

Compound Nameheptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide)
PubChem CID159991694
Molecular FormulaC163H96ClN36Na17O67S12
Molecular Weight4441.83 g/mol
Exact Mass4437.98
IUPAC Nameheptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide)
SMILESCc1cccc(/N=N/c2[c-]cc3cc(S(=O)(=O)[O-])cc(Nc4nc(O)nc(Nc5cc(C(=O)[O-])cc(C(=O)[O-])c5)n4)c3c2O)c1.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(Nc5nc(N)nc(Nc6cc(C(=O)[O-])cc(C(=O)[O-])c6)n5)c4)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(Nc5nc(O)nc(Nc6cccc(C(=O)[O-])c6)n5)c4)ccc31)C(=O)c1ccccc1-2.O=C(O)c1ccccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2c1O.O=C([O-])c1cc(Nc2nc(O)nc(Nc3cc(S(=O)(=O)[O-])cc4c[c-]c(/N=N/c5ccc(Cl)cc5)c(O)c34)n2)cc(C(=O)[O-])c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C41H26N8O10S.C40H25N7O9S.C28H20N7O9S.C27H17ClN7O9S.C27H19N7O9S.17Na.7O3S/c1-49-28-13-12-26(31-32(28)30(24-9-5-6-10-25(24)35(31)51)33(36(49)52)34(50)19-7-3-2-4-8-19)43-22-11-14-29(60(57,58)59)27(18-22)45-41-47-39(42)46-40(48-41)44-23-16-20(37(53)54)15-21(17-23)38(55)56;1-47-28-16-15-26(31-32(28)30(24-12-5-6-13-25(24)35(31)49)33(36(47)50)34(48)20-8-3-2-4-9-20)41-23-14-17-29(57(54,55)56)27(19-23)43-39-44-38(45-40(53)46-39)42-22-11-7-10-21(18-22)37(51)52;1-13-3-2-4-17(7-13)34-35-20-6-5-14-11-19(45(42,43)44)12-21(22(14)23(20)36)30-27-31-26(32-28(41)33-27)29-18-9-15(24(37)38)8-16(10-18)25(39)40;28-15-2-4-16(5-3-15)34-35-19-6-1-12-10-18(45(42,43)44)11-20(21(12)22(19)36)30-26-31-25(32-27(41)33-26)29-17-8-13(23(37)38)7-14(9-17)24(39)40;35-22-19(34-33-18-8-4-2-6-16(18)24(38)39)10-9-13-11-14(44(41,42)43)12-20(21(13)22)29-26-30-25(31-27(40)32-26)28-17-7-3-1-5-15(17)23(36)37;;;;;;;;;;;;;;;;;;7*1-4(2)3/h2-3,5-10,12-18,43H,1H3,(H,53,54)(H,55,56)(H,57,58,59)(H4,42,44,45,46,47,48);2-3,5-13,15-19,41H,1H3,(H,51,52)(H,54,55,56)(H3,42,43,44,45,46,53);2-5,7-12,36H,1H3,(H,37,38)(H,39,40)(H,42,43,44)(H3,29,30,31,32,33,41);1-5,7-11,36H,(H,37,38)(H,39,40)(H,42,43,44)(H3,29,30,31,32,33,41);1-12,35H,(H,36,37)(H,38,39)(H,41,42,43)(H3,28,29,30,31,32,40);;;;;;;;;;;;;;;;;;;;;;;;/q2*-2;2*-1;;17*+1;;;;;;;/p-11/b;;2*35-34+;34-33+;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyAXEMXAGHUNOWAS-DRYDXQANSA-C
XLogP-42.30
TPSA1688.93 Ų
H-Bond Donors23
H-Bond Acceptors100
Rotatable Bonds48
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004441.83
LogP ≤ 5-42.30
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 10100

Analyze heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide) with MolForge

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Related Compounds

dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide)
CID 161240727
2-[[4-(2,5-disulfoanilino)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfinooxybenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 58722488
4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137253692
2-[[4-(3-carboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 121384719
2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 159377736
5-[[2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 136654186
2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid
CID 136898765
sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate;sulfur trioxide
CID 159750241
3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 136622478
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837
disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
CID 102054827
N-[3-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]phenyl]acetamide
CID 11858528

Frequently Asked Questions

What is the IUPAC name of heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide)?
The IUPAC name of heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide) (CID 159991694) is heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide).
What is the SMILES notation for heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide)?
The canonical SMILES for heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide) is Cc1cccc(/N=N/c2[c-]cc3cc(S(=O)(=O)[O-])cc(Nc4nc(O)nc(Nc5cc(C(=O)[O-])cc(C(=O)[O-])c5)n4)c3c2O)c1.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(Nc5nc(N)nc(Nc6cc(C(=O)[O-])cc(C(=O)[O-])c6)n5)c4)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(Nc5nc(O)nc(Nc6cccc(C(=O)[O-])c6)n5)c4)ccc31)C(=O)c1ccccc1-2.O=C(O)c1ccccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2c1O.O=C([O-])c1cc(Nc2nc(O)nc(Nc3cc(S(=O)(=O)[O-])cc4c[c-]c(/N=N/c5ccc(Cl)cc5)c(O)c34)n2)cc(C(=O)[O-])c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide)?
The InChIKey is AXEMXAGHUNOWAS-DRYDXQANSA-C. The full InChI is InChI=1S/C41H26N8O10S.C40H25N7O9S.C28H20N7O9S.C27H17ClN7O9S.C27H19N7O9S.17Na.7O3S/c1-49-28-13-12-26(31-32(28)30(24-9-5-6-10-25(24)35(31)51)33(36(49)52)34(50)19-7-3-2-4-8-19)43-22-11-14-29(60(57,58)59)27(18-22)45-41-47-39(42)46-40(48-41)44-23-16-20(37(53)54)15-21(17-23)38(55)56;1-47-28-16-15-26(31-32(28)30(24-12-5-6-13-25(24)35(31)49)33(36(47)50)34(48)20-8-3-2-4-9-20)41-23-14-17-29(57(54,55)56)27(19-23)43-39-44-38(45-40(53)46-39)42-22-11-7-10-21(18-22)37(51)52;1-13-3-2-4-17(7-13)34-35-20-6-5-14-11-19(45(42,43)44)12-21(22(14)23(20)36)30-27-31-26(32-28(41)33-27)29-18-9-15(24(37)38)8-16(10-18)25(39)40;28-15-2-4-16(5-3-15)34-35-19-6-1-12-10-18(45(42,43)44)11-20(21(12)22(19)36)30-26-31-25(32-27(41)33-26)29-17-8-13(23(37)38)7-14(9-17)24(39)40;35-22-19(34-33-18-8-4-2-6-16(18)24(38)39)10-9-13-11-14(44(41,42)43)12-20(21(13)22)29-26-30-25(31-27(40)32-26)28-17-7-3-1-5-15(17)23(36)37;;;;;;;;;;;;;;;;;;7*1-4(2)3/h2-3,5-10,12-18,43H,1H3,(H,53,54)(H,55,56)(H,57,58,59)(H4,42,44,45,46,47,48);2-3,5-13,15-19,41H,1H3,(H,51,52)(H,54,55,56)(H3,42,43,44,45,46,53);2-5,7-12,36H,1H3,(H,37,38)(H,39,40)(H,42,43,44)(H3,29,30,31,32,33,41);1-5,7-11,36H,(H,37,38)(H,39,40)(H,42,43,44)(H3,29,30,31,32,33,41);1-12,35H,(H,36,37)(H,38,39)(H,41,42,43)(H3,28,29,30,31,32,40);;;;;;;;;;;;;;;;;;;;;;;;/q2*-2;2*-1;;17*+1;;;;;;;/p-11/b;;2*35-34+;34-33+;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide)?
heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide) has a molecular weight of 4441.83 g/mol, XLogP of -42.30, 48 rotatable bonds, 23 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecasodium;5-[[4-amino-6-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;3-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoate;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid;5-[[4-[[7-[(4-chlorophenyl)diazenyl]-8-hydroxy-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;5-[[4-hydroxy-6-[[8-hydroxy-7-[(3-methylphenyl)diazenyl]-3-sulfonato-6H-naphthalen-6-id-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate;heptakis(sulfur trioxide) is sourced from PubChem (CID 159991694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).