dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate

C46H40K2N10Na2O12S6 — CID 20769730

IUPACdipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate
SMILESCc1cc(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(SOO[O-])cc2s1.[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C46H44N10O12S6.2K.2Na/c1-21-15-24(4)39(73(61,62)63)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-31-13-11-28(71-68-67-57)18-33(31)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(64,65)66)44-48-32-14-12-29(72(58,59)60)19-34(32)69-44;;;;/h11-19,57H,1-10H3,(H,50,51)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4/b53-52+;;;;
InChIKeyMVQYUYVESRQOGF-UMHXQDEZSA-J
MW1241.46 g/mol
LogP-2.60
Rot. Bonds14

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

dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate (PubChem CID 20769730) has the molecular formula C46H40K2N10Na2O12S6 and a molecular weight of 1241.46 g/mol. Its IUPAC name is dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate.

Molecular Properties

Compound Namedipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate
PubChem CID20769730
Molecular FormulaC46H40K2N10Na2O12S6
Molecular Weight1241.46 g/mol
Exact Mass1240.02
IUPAC Namedipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate
SMILESCc1cc(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(SOO[O-])cc2s1.[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C46H44N10O12S6.2K.2Na/c1-21-15-24(4)39(73(61,62)63)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-31-13-11-28(71-68-67-57)18-33(31)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(64,65)66)44-48-32-14-12-29(72(58,59)60)19-34(32)69-44;;;;/h11-19,57H,1-10H3,(H,50,51)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4/b53-52+;;;;
InChIKeyMVQYUYVESRQOGF-UMHXQDEZSA-J
XLogP-2.60
TPSA333.39 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.46
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

Tetralithium 2-[3-tert-butyl-4-cyano-5-({2-(2,6-diethyl-4-methyl-3-sulfonatoanilino)-6-[(2,6-diethyl-4-methyl-3-sulfonatophenyl)(6-sulfonato-1,3-benzothiazol-2-yl)amino]-4-methylpyridin-3-yl}diazenyl)-1H-pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
CID 72309132
1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino]-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile
CID 16070754
3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 16070934
1-(1,3-benzothiazol-2-yl)-5-[[6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methylanilino]-2-(2,6-diethyl-4-methylanilino)-4-methyl-3-pyridinyl]diazenyl]-3-tert-butylpyrazole-4-carbonitrile
CID 16071045
2-(N-[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfoanilino)-1,3-benzothiazole-6-sulfonic acid
CID 20769731
disodium;3-[[3-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonate
CID 20818048
disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate
CID 20826276
Potassium 2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
CID 20826279
2-[3-Tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
CID 20826280
tetrasodium;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 20826302
2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
CID 20826303
Trisodium;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
CID 20826308

Frequently Asked Questions

What is the IUPAC name of dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate?
The IUPAC name of dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate (CID 20769730) is dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate.
What is the SMILES notation for dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate?
The canonical SMILES for dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate is 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(SOO[O-])cc2s1.[K+].[K+].[Na+].[Na+].
What is the InChIKey of dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate?
The InChIKey is MVQYUYVESRQOGF-UMHXQDEZSA-J. The full InChI is InChI=1S/C46H44N10O12S6.2K.2Na/c1-21-15-24(4)39(73(61,62)63)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-31-13-11-28(71-68-67-57)18-33(31)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(64,65)66)44-48-32-14-12-29(72(58,59)60)19-34(32)69-44;;;;/h11-19,57H,1-10H3,(H,50,51)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4/b53-52+;;;;.
What are the key properties of dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate?
dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate has a molecular weight of 1241.46 g/mol, XLogP of -2.60, 14 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;disodium;2-(N-[5-[[3-tert-butyl-4-cyano-1-(6-oxidoperoxysulfanyl-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-4-methyl-6-(2,4,6-trimethyl-3-sulfonatoanilino)-2-pyridinyl]-2,4,6-trimethyl-3-sulfonatoanilino)-1,3-benzothiazole-6-sulfonate is sourced from PubChem (CID 20769730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).