heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate

C148H131N32Na7O33S14 — CID 158847304

About heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate

heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate (PubChem CID 158847304) has the molecular formula C148H131N32Na7O33S14 and a molecular weight of 3495.73 g/mol. Its IUPAC name is heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate.

Molecular Properties

• Compound Name: heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
• PubChem CID: 158847304
• Molecular Formula: C148H131N32Na7O33S14
• Molecular Weight: 3495.73 g/mol
• Exact Mass: 3492.49
• IUPAC Name: heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
• SMILES: 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(C)c(S(=O)(=O)[O-])c(C)c1Nc1nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)[O-])cc3s2)c(C)c1C#N.Cc1cc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)c2c(C)cc(C)c(S(=O)(=O)[O-])c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(S(=O)(=O)[O-])cc2s1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C62H54N12O12S4.C46H44N10O12S6.C40H40N10O9S4.7Na/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;1-21-15-24(4)39(73(63,64)65)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-32-14-12-29(72(60,61)62)19-34(32)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(66,67)68)44-48-31-13-11-28(71(57,58)59)18-33(31)69-44;1-18-13-20(3)33(62(54,55)56)23(6)30(18)44-36-26(16-41)22(5)32(37(46-36)45-31-19(2)14-21(4)34(24(31)7)63(57,58)59)47-48-38-27(17-42)35(40(8,9)10)49-50(38)39-43-28-12-11-25(61(51,52)53)15-29(28)60-39;;;;;;;/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82);11-19H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);11-15H,1-10H3,(H2,44,45,46)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;;;;;/q;;;7*+1/p-7/b69-68+;53-52+;48-47+
• InChIKey: IYZNGRKDTIAMOY-WBWSVUPNSA-G
• XLogP: 9.62
• TPSA: 1022.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 64
• Rotatable Bonds: 40
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3495.73
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	64

Frequently Asked Questions

What is the IUPAC name of heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?

The IUPAC name of heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate (CID 158847304) is heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate.

What is the SMILES notation for heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?

The canonical SMILES for heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate is 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(C)c(S(=O)(=O)[O-])c(C)c1Nc1nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)[O-])cc3s2)c(C)c1C#N.Cc1cc(N(c2nc3ccc(S(=O)(=O)[O-])cc3s2)c2c(C)cc(C)c(S(=O)(=O)[O-])c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(S(=O)(=O)[O-])cc2s1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?

The InChIKey is IYZNGRKDTIAMOY-WBWSVUPNSA-G. The full InChI is InChI=1S/C62H54N12O12S4.C46H44N10O12S6.C40H40N10O9S4.7Na/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;1-21-15-24(4)39(73(63,64)65)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-32-14-12-29(72(60,61)62)19-34(32)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(66,67)68)44-48-31-13-11-28(71(57,58)59)18-33(31)69-44;1-18-13-20(3)33(62(54,55)56)23(6)30(18)44-36-26(16-41)22(5)32(37(46-36)45-31-19(2)14-21(4)34(24(31)7)63(57,58)59)47-48-38-27(17-42)35(40(8,9)10)49-50(38)39-43-28-12-11-25(61(51,52)53)15-29(28)60-39;;;;;;;/h11-27,71-72H,1-10H3,(H,66,67)(H,75,76)(H,77,78)(H,79,80)(H,81,82);11-19H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);11-15H,1-10H3,(H2,44,45,46)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;;;;;/q;;;7*+1/p-7/b69-68+;53-52+;48-47+;;;;;;;.

What are the key properties of heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?

heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate has a molecular weight of 3495.73 g/mol, XLogP of 9.62, 40 rotatable bonds, 10 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for heptasodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate;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-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfonatoanilino)-6-(2,4,6-trimethyl-3-sulfonato-N-(6-sulfonato-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate is sourced from PubChem (CID 158847304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).