2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

C46H44N10O6S4 — CID 20826333

IUPAC2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C46H44N10O6S4/c1-23-15-25(3)38(26(4)16-23)51-42-39(52-53-43-32(22-47)41(46(8,9)10)54-56(43)45-49-34-14-12-31(66(60,61)62)21-36(34)64-45)27(5)19-37(50-42)55(40-28(6)17-24(2)18-29(40)7)44-48-33-13-11-30(65(57,58)59)20-35(33)63-44/h11-21H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)/b53-52+
InChIKeyUAGVOYQQUUSEBN-KNPAHQFXSA-N
MW961.19 g/mol
LogP11.94
Rot. Bonds10

About 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (PubChem CID 20826333) has the molecular formula C46H44N10O6S4 and a molecular weight of 961.19 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
PubChem CID20826333
Molecular FormulaC46H44N10O6S4
Molecular Weight961.19 g/mol
Exact Mass960.23
IUPAC Name2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C46H44N10O6S4/c1-23-15-25(3)38(26(4)16-23)51-42-39(52-53-43-32(22-47)41(46(8,9)10)54-56(43)45-49-34-14-12-31(66(60,61)62)21-36(34)64-45)27(5)19-37(50-42)55(40-28(6)17-24(2)18-29(40)7)44-48-33-13-11-30(65(57,58)59)20-35(33)63-44/h11-21H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)/b53-52+
InChIKeyUAGVOYQQUUSEBN-KNPAHQFXSA-N
XLogP11.94
TPSA229.01 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.19
LogP ≤ 511.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (CID 20826333) is 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)O)cc3s2)c(C)c1.
What is the InChIKey of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is UAGVOYQQUUSEBN-KNPAHQFXSA-N. The full InChI is InChI=1S/C46H44N10O6S4/c1-23-15-25(3)38(26(4)16-23)51-42-39(52-53-43-32(22-47)41(46(8,9)10)54-56(43)45-49-34-14-12-31(66(60,61)62)21-36(34)64-45)27(5)19-37(50-42)55(40-28(6)17-24(2)18-29(40)7)44-48-33-13-11-30(65(57,58)59)20-35(33)63-44/h11-21H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)/b53-52+.
What are the key properties of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 961.19 g/mol, XLogP of 11.94, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 20826333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).