5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid

C34H32N10O11S — CID 22955574

IUPAC5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)ccc1Nc1nc(NCCO)nc(Nc2ccc(/N=N/c3ccc(S(O)(O)O)cc3C(=O)O)c(C)c2)n1
InChIInChI=1S/C34H32N10O11S/c1-17-11-20(3-6-25(17)43-44-26-8-5-23(56(52,53)54)16-24(26)31(50)51)36-33-38-32(35-9-10-45)39-34(40-33)37-27-7-4-21(15-28(27)55-2)41-42-22-13-18(29(46)47)12-19(14-22)30(48)49/h3-8,11-16,45,52-54H,9-10H2,1-2H3,(H,46,47)(H,48,49)(H,50,51)(H3,35,36,37,38,39,40)/b42-41+,44-43+
InChIKeyQNNBQDFYQVGVRE-PSLWYDSHSA-N
MW788.76 g/mol
LogP7.59
Rot. Bonds16

About 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 22955574) has the molecular formula C34H32N10O11S and a molecular weight of 788.76 g/mol. Its IUPAC name is 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID22955574
Molecular FormulaC34H32N10O11S
Molecular Weight788.76 g/mol
Exact Mass788.20
IUPAC Name5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)ccc1Nc1nc(NCCO)nc(Nc2ccc(/N=N/c3ccc(S(O)(O)O)cc3C(=O)O)c(C)c2)n1
InChIInChI=1S/C34H32N10O11S/c1-17-11-20(3-6-25(17)43-44-26-8-5-23(56(52,53)54)16-24(26)31(50)51)36-33-38-32(35-9-10-45)39-34(40-33)37-27-7-4-21(15-28(27)55-2)41-42-22-13-18(29(46)47)12-19(14-22)30(48)49/h3-8,11-16,45,52-54H,9-10H2,1-2H3,(H,46,47)(H,48,49)(H,50,51)(H3,35,36,37,38,39,40)/b42-41+,44-43+
InChIKeyQNNBQDFYQVGVRE-PSLWYDSHSA-N
XLogP7.59
TPSA326.25 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500788.76
LogP ≤ 57.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 22955574) is 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid is COc1cc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)ccc1Nc1nc(NCCO)nc(Nc2ccc(/N=N/c3ccc(S(O)(O)O)cc3C(=O)O)c(C)c2)n1.
What is the InChIKey of 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is QNNBQDFYQVGVRE-PSLWYDSHSA-N. The full InChI is InChI=1S/C34H32N10O11S/c1-17-11-20(3-6-25(17)43-44-26-8-5-23(56(52,53)54)16-24(26)31(50)51)36-33-38-32(35-9-10-45)39-34(40-33)37-27-7-4-21(15-28(27)55-2)41-42-22-13-18(29(46)47)12-19(14-22)30(48)49/h3-8,11-16,45,52-54H,9-10H2,1-2H3,(H,46,47)(H,48,49)(H,50,51)(H3,35,36,37,38,39,40)/b42-41+,44-43+.
What are the key properties of 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 788.76 g/mol, XLogP of 7.59, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[4-[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22955574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).