tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide

C220H193K3N50O37S13 — CID 160522429

IUPACtripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide
SMILESCc1cc(C)c(Nc2cc(C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)N(COC=O)CC(=O)O)cc4s3)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1.Cc1cc(C)c(Nc2cc(C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)NC(C)C(=O)O)cc4s3)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1.Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1.Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccc(C(=O)O)cc2s1.Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccccc2S(=O)(=O)[O-])c1/N=N/c1c(C#N)c(-c2cc[c-]cc2)nn1-c1nc2ccccc2s1.O=S(=O)=O.[K+].[K+].[K+]
InChIInChI=1S/C62H54N12O12S4.C43H46N10O6S2.C42H46N10O4S2.C37H25N9O7S2.C36H24N9O5S2.3K.O3S/c1-29-15-31(3)50(32(4)16-29)67-54-51(68-69-55-44(28-63)53(62(8,9)10)70-74(55)61-65-46-14-12-43(27-48(46)88-61)90(85,86)72-41-24-38(58(79)80)21-39(25-41)59(81)82)33(5)19-49(66-54)73(52-34(6)17-30(2)18-35(52)7)60-64-45-13-11-42(26-47(45)87-60)89(83,84)71-40-22-36(56(75)76)20-37(23-40)57(77)78;1-23-13-25(3)36(26(4)14-23)46-34-17-29(7)38(40(47-34)48-37-27(5)15-24(2)16-28(37)6)49-50-41-31(19-44)39(43(8,9)10)51-53(41)42-45-32-12-11-30(18-33(32)60-42)61(57,58)52(20-35(55)56)21-59-22-54;1-21-14-23(3)34(24(4)15-21)45-33-18-27(7)36(38(46-33)47-35-25(5)16-22(2)17-26(35)6)48-49-39-30(20-43)37(42(9,10)11)50-52(39)41-44-31-13-12-29(19-32(31)57-41)58(55,56)51-28(8)40(53)54;1-20-16-30(39-25-9-5-8-22(17-25)35(47)48)42-33(40-24-11-13-26(14-12-24)55(51,52)53)31(20)43-44-34-27(19-38)32(21-6-3-2-4-7-21)45-46(34)37-41-28-15-10-23(36(49)50)18-29(28)54-37;1-21-18-30(38-24-13-9-12-23(19-24)35(46)47)41-33(39-27-15-6-8-17-29(27)52(48,49)50)31(21)42-43-34-25(20-37)32(22-10-3-2-4-11-22)44-45(34)36-40-26-14-5-7-16-28(26)51-36;;;;1-4(2)3/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82);11-18,22H,20-21H2,1-10H3,(H,55,56)(H2,46,47,48);12-19,28,51H,1-11H3,(H,53,54)(H2,45,46,47);2-18H,1H3,(H,47,48)(H,49,50)(H2,39,40,42)(H,51,52,53);3-19H,1H3,(H,46,47)(H2,38,39,41)(H,48,49,50);;;;/q;;;;-1;3*+1;/p-2/b69-68+;50-49+;49-48+;44-43+;43-42+;;;;
InChIKeyPTLGOYIIWHMLAC-SAHICBPBSA-L
MW4663.44 g/mol
LogP38.97
Rot. Bonds64

About tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide

tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide (PubChem CID 160522429) has the molecular formula C220H193K3N50O37S13 and a molecular weight of 4663.44 g/mol. Its IUPAC name is tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide.

Molecular Properties

Compound Nametripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide
PubChem CID160522429
Molecular FormulaC220H193K3N50O37S13
Molecular Weight4663.44 g/mol
Exact Mass4659.00
IUPAC Nametripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide
SMILESCc1cc(C)c(Nc2cc(C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)N(COC=O)CC(=O)O)cc4s3)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1.Cc1cc(C)c(Nc2cc(C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)NC(C)C(=O)O)cc4s3)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1.Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1.Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccc(C(=O)O)cc2s1.Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccccc2S(=O)(=O)[O-])c1/N=N/c1c(C#N)c(-c2cc[c-]cc2)nn1-c1nc2ccccc2s1.O=S(=O)=O.[K+].[K+].[K+]
InChIInChI=1S/C62H54N12O12S4.C43H46N10O6S2.C42H46N10O4S2.C37H25N9O7S2.C36H24N9O5S2.3K.O3S/c1-29-15-31(3)50(32(4)16-29)67-54-51(68-69-55-44(28-63)53(62(8,9)10)70-74(55)61-65-46-14-12-43(27-48(46)88-61)90(85,86)72-41-24-38(58(79)80)21-39(25-41)59(81)82)33(5)19-49(66-54)73(52-34(6)17-30(2)18-35(52)7)60-64-45-13-11-42(26-47(45)87-60)89(83,84)71-40-22-36(56(75)76)20-37(23-40)57(77)78;1-23-13-25(3)36(26(4)14-23)46-34-17-29(7)38(40(47-34)48-37-27(5)15-24(2)16-28(37)6)49-50-41-31(19-44)39(43(8,9)10)51-53(41)42-45-32-12-11-30(18-33(32)60-42)61(57,58)52(20-35(55)56)21-59-22-54;1-21-14-23(3)34(24(4)15-21)45-33-18-27(7)36(38(46-33)47-35-25(5)16-22(2)17-26(35)6)48-49-39-30(20-43)37(42(9,10)11)50-52(39)41-44-31-13-12-29(19-32(31)57-41)58(55,56)51-28(8)40(53)54;1-20-16-30(39-25-9-5-8-22(17-25)35(47)48)42-33(40-24-11-13-26(14-12-24)55(51,52)53)31(20)43-44-34-27(19-38)32(21-6-3-2-4-7-21)45-46(34)37-41-28-15-10-23(36(49)50)18-29(28)54-37;1-21-18-30(38-24-13-9-12-23(19-24)35(46)47)41-33(39-27-15-6-8-17-29(27)52(48,49)50)31(21)42-43-34-25(20-37)32(22-10-3-2-4-11-22)44-45(34)36-40-26-14-5-7-16-28(26)51-36;;;;1-4(2)3/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82);11-18,22H,20-21H2,1-10H3,(H,55,56)(H2,46,47,48);12-19,28,51H,1-11H3,(H,53,54)(H2,45,46,47);2-18H,1H3,(H,47,48)(H,49,50)(H2,39,40,42)(H,51,52,53);3-19H,1H3,(H,46,47)(H2,38,39,41)(H,48,49,50);;;;/q;;;;-1;3*+1;/p-2/b69-68+;50-49+;49-48+;44-43+;43-42+;;;;
InChIKeyPTLGOYIIWHMLAC-SAHICBPBSA-L
XLogP38.97
TPSA1288.45 Ų
H-Bond Donors21
H-Bond Acceptors80
Rotatable Bonds64
Heavy Atoms323
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004663.44
LogP ≤ 538.97
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1080

Analyze tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide?
The IUPAC name of tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide (CID 160522429) is tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide.
What is the SMILES notation for tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide?
The canonical SMILES for tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide is Cc1cc(C)c(Nc2cc(C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)N(COC=O)CC(=O)O)cc4s3)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1.Cc1cc(C)c(Nc2cc(C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)NC(C)C(=O)O)cc4s3)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1.Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)Nc5cc(C(=O)O)cc(C(=O)O)c5)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3s2)c(C)c1.Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1/N=N/c1c(C#N)c(-c2ccccc2)nn1-c1nc2ccc(C(=O)O)cc2s1.Cc1cc(Nc2cccc(C(=O)O)c2)nc(Nc2ccccc2S(=O)(=O)[O-])c1/N=N/c1c(C#N)c(-c2cc[c-]cc2)nn1-c1nc2ccccc2s1.O=S(=O)=O.[K+].[K+].[K+].
What is the InChIKey of tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide?
The InChIKey is PTLGOYIIWHMLAC-SAHICBPBSA-L. The full InChI is InChI=1S/C62H54N12O12S4.C43H46N10O6S2.C42H46N10O4S2.C37H25N9O7S2.C36H24N9O5S2.3K.O3S/c1-29-15-31(3)50(32(4)16-29)67-54-51(68-69-55-44(28-63)53(62(8,9)10)70-74(55)61-65-46-14-12-43(27-48(46)88-61)90(85,86)72-41-24-38(58(79)80)21-39(25-41)59(81)82)33(5)19-49(66-54)73(52-34(6)17-30(2)18-35(52)7)60-64-45-13-11-42(26-47(45)87-60)89(83,84)71-40-22-36(56(75)76)20-37(23-40)57(77)78;1-23-13-25(3)36(26(4)14-23)46-34-17-29(7)38(40(47-34)48-37-27(5)15-24(2)16-28(37)6)49-50-41-31(19-44)39(43(8,9)10)51-53(41)42-45-32-12-11-30(18-33(32)60-42)61(57,58)52(20-35(55)56)21-59-22-54;1-21-14-23(3)34(24(4)15-21)45-33-18-27(7)36(38(46-33)47-35-25(5)16-22(2)17-26(35)6)48-49-39-30(20-43)37(42(9,10)11)50-52(39)41-44-31-13-12-29(19-32(31)57-41)58(55,56)51-28(8)40(53)54;1-20-16-30(39-25-9-5-8-22(17-25)35(47)48)42-33(40-24-11-13-26(14-12-24)55(51,52)53)31(20)43-44-34-27(19-38)32(21-6-3-2-4-7-21)45-46(34)37-41-28-15-10-23(36(49)50)18-29(28)54-37;1-21-18-30(38-24-13-9-12-23(19-24)35(46)47)41-33(39-27-15-6-8-17-29(27)52(48,49)50)31(21)42-43-34-25(20-37)32(22-10-3-2-4-11-22)44-45(34)36-40-26-14-5-7-16-28(26)51-36;;;;1-4(2)3/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82);11-18,22H,20-21H2,1-10H3,(H,55,56)(H2,46,47,48);12-19,28,51H,1-11H3,(H,53,54)(H2,45,46,47);2-18H,1H3,(H,47,48)(H,49,50)(H2,39,40,42)(H,51,52,53);3-19H,1H3,(H,46,47)(H2,38,39,41)(H,48,49,50);;;;/q;;;;-1;3*+1;/p-2/b69-68+;50-49+;49-48+;44-43+;43-42+;;;;.
What are the key properties of tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide?
tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide has a molecular weight of 4663.44 g/mol, XLogP of 38.97, 64 rotatable bonds, 21 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;2-[[3-[[1-(1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-6-(3-carboxyanilino)-4-methyl-2-pyridinyl]amino]benzenesulfonate;5-[[2-[3-tert-butyl-4-cyano-5-[[6-(N-[6-[(3,5-dicarboxyphenyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,3-dicarboxylic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid;2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(formyloxymethyl)amino]acetic acid;4-[[6-(3-carboxyanilino)-3-[[1-(6-carboxy-1,3-benzothiazol-2-yl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonate;sulfur trioxide is sourced from PubChem (CID 160522429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).