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

C40H39KN10O3S2 — CID 20826279

IUPACpotassium 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
SMILESCc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)[O-])cc4s3)c(C)c2C#N)c(C)c1.[K+]
InChIInChI=1S/C40H40N10O3S2.K/c1-20-13-22(3)32(23(4)14-20)44-36-28(18-41)26(7)34(37(46-36)45-33-24(5)15-21(2)16-25(33)6)47-48-38-29(19-42)35(40(8,9)10)49-50(38)39-43-30-12-11-27(55(51,52)53)17-31(30)54-39;/h11-17H,1-10H3,(H2,44,45,46)(H,51,52,53);/q;+1/p-1/b48-47+;
InChIKeyMXCHIUADPMVYNX-LDQHYEDSSA-M
MW811.05 g/mol
LogP6.89
Rot. Bonds8

About 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

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 (PubChem CID 20826279) has the molecular formula C40H39KN10O3S2 and a molecular weight of 811.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepotassium 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
PubChem CID20826279
Molecular FormulaC40H39KN10O3S2
Molecular Weight811.05 g/mol
Exact Mass810.23
IUPAC Namepotassium 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
SMILESCc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)[O-])cc4s3)c(C)c2C#N)c(C)c1.[K+]
InChIInChI=1S/C40H40N10O3S2.K/c1-20-13-22(3)32(23(4)14-20)44-36-28(18-41)26(7)34(37(46-36)45-33-24(5)15-21(2)16-25(33)6)47-48-38-29(19-42)35(40(8,9)10)49-50(38)39-43-30-12-11-27(55(51,52)53)17-31(30)54-39;/h11-17H,1-10H3,(H2,44,45,46)(H,51,52,53);/q;+1/p-1/b48-47+;
InChIKeyMXCHIUADPMVYNX-LDQHYEDSSA-M
XLogP6.89
TPSA197.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.05
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
5-[[1-(1,3-Benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile
CID 11377876
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(Nc2nc(Nc3c(C)cc(C)cc3C)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccc(S(=O)(=O)[O-])cc4s3)c(C)c2C#N)c(C)c1.[K+].
What is the InChIKey of 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?
The InChIKey is MXCHIUADPMVYNX-LDQHYEDSSA-M. The full InChI is InChI=1S/C40H40N10O3S2.K/c1-20-13-22(3)32(23(4)14-20)44-36-28(18-41)26(7)34(37(46-36)45-33-24(5)15-21(2)16-25(33)6)47-48-38-29(19-42)35(40(8,9)10)49-50(38)39-43-30-12-11-27(55(51,52)53)17-31(30)54-39;/h11-17H,1-10H3,(H2,44,45,46)(H,51,52,53);/q;+1/p-1/b48-47+;.
What are the key properties of 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?
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 has a molecular weight of 811.05 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20826279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).