2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid

C49H40N10O8S4 — CID 21052256

IUPAC2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic 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(-c3ccccc3C(=O)O)nn2-c2nc3ccc(S(=O)(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C49H40N10O8S4/c1-24-16-26(3)41(27(4)17-24)54-45-42(28(5)20-40(53-45)58(44-29(6)18-25(2)19-30(44)7)48-51-36-14-12-31(70(62,63)64)21-38(36)68-48)55-56-46-35(23-50)43(33-10-8-9-11-34(33)47(60)61)57-59(46)49-52-37-15-13-32(71(65,66)67)22-39(37)69-49/h8-22H,1-7H3,(H,53,54)(H,60,61)(H,62,63,64)(H,65,66,67)/b56-55+
InChIKeyWEOBFETWHHDXPE-WCNVQLFYSA-N
MW1025.19 g/mol
LogP12.00
Rot. Bonds12

About 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid

2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid (PubChem CID 21052256) has the molecular formula C49H40N10O8S4 and a molecular weight of 1025.19 g/mol. Its IUPAC name is 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid
PubChem CID21052256
Molecular FormulaC49H40N10O8S4
Molecular Weight1025.19 g/mol
Exact Mass1024.19
IUPAC Name2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic 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(-c3ccccc3C(=O)O)nn2-c2nc3ccc(S(=O)(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C49H40N10O8S4/c1-24-16-26(3)41(27(4)17-24)54-45-42(28(5)20-40(53-45)58(44-29(6)18-25(2)19-30(44)7)48-51-36-14-12-31(70(62,63)64)21-38(36)68-48)55-56-46-35(23-50)43(33-10-8-9-11-34(33)47(60)61)57-59(46)49-52-37-15-13-32(71(65,66)67)22-39(37)69-49/h8-22H,1-7H3,(H,53,54)(H,60,61)(H,62,63,64)(H,65,66,67)/b56-55+
InChIKeyWEOBFETWHHDXPE-WCNVQLFYSA-N
XLogP12.00
TPSA266.31 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.19
LogP ≤ 512.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid (CID 21052256) is 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic 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(-c3ccccc3C(=O)O)nn2-c2nc3ccc(S(=O)(=O)O)cc3s2)c(C)c1.
What is the InChIKey of 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid?
The InChIKey is WEOBFETWHHDXPE-WCNVQLFYSA-N. The full InChI is InChI=1S/C49H40N10O8S4/c1-24-16-26(3)41(27(4)17-24)54-45-42(28(5)20-40(53-45)58(44-29(6)18-25(2)19-30(44)7)48-51-36-14-12-31(70(62,63)64)21-38(36)68-48)55-56-46-35(23-50)43(33-10-8-9-11-34(33)47(60)61)57-59(46)49-52-37-15-13-32(71(65,66)67)22-39(37)69-49/h8-22H,1-7H3,(H,53,54)(H,60,61)(H,62,63,64)(H,65,66,67)/b56-55+.
What are the key properties of 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid?
2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid has a molecular weight of 1025.19 g/mol, XLogP of 12.00, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 21052256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).