5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid

C35H30N10O11 — CID 23390897

IUPAC5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-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/c3cc(C(=O)O)cc(C(=O)O)c3)cc2OC)n1
InChIInChI=1S/C35H30N10O11/c1-55-27-15-21(42-44-23-11-17(29(47)48)9-18(12-23)30(49)50)3-5-25(27)37-34-39-33(36-7-8-46)40-35(41-34)38-26-6-4-22(16-28(26)56-2)43-45-24-13-19(31(51)52)10-20(14-24)32(53)54/h3-6,9-16,46H,7-8H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H3,36,37,38,39,40,41)/b44-42+,45-43+
InChIKeyISPMDEXWAAOEBB-NIOMPGPNSA-N
MW766.68 g/mol
LogP6.40
Rot. Bonds17

About 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 23390897) has the molecular formula C35H30N10O11 and a molecular weight of 766.68 g/mol. Its IUPAC name is 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-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-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID23390897
Molecular FormulaC35H30N10O11
Molecular Weight766.68 g/mol
Exact Mass766.21
IUPAC Name5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-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/c3cc(C(=O)O)cc(C(=O)O)c3)cc2OC)n1
InChIInChI=1S/C35H30N10O11/c1-55-27-15-21(42-44-23-11-17(29(47)48)9-18(12-23)30(49)50)3-5-25(27)37-34-39-33(36-7-8-46)40-35(41-34)38-26-6-4-22(16-28(26)56-2)43-45-24-13-19(31(51)52)10-20(14-24)32(53)54/h3-6,9-16,46H,7-8H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H3,36,37,38,39,40,41)/b44-42+,45-43+
InChIKeyISPMDEXWAAOEBB-NIOMPGPNSA-N
XLogP6.40
TPSA312.09 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500766.68
LogP ≤ 56.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-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-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 23390897) is 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-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-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-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-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-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/c3cc(C(=O)O)cc(C(=O)O)c3)cc2OC)n1.
What is the InChIKey of 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ISPMDEXWAAOEBB-NIOMPGPNSA-N. The full InChI is InChI=1S/C35H30N10O11/c1-55-27-15-21(42-44-23-11-17(29(47)48)9-18(12-23)30(49)50)3-5-25(27)37-34-39-33(36-7-8-46)40-35(41-34)38-26-6-4-22(16-28(26)56-2)43-45-24-13-19(31(51)52)10-20(14-24)32(53)54/h3-6,9-16,46H,7-8H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H3,36,37,38,39,40,41)/b44-42+,45-43+.
What are the key properties of 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 766.68 g/mol, XLogP of 6.40, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23390897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).