3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid

C35H34N10O11 — CID 22955554

IUPAC3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid
SMILESCOc1cc(/N=N/c2cc(OCO)cc(C(=O)O)c2)ccc1Nc1nc(NCCO)nc(Nc2ccc(/N=N/c3cc(OCO)cc(C(=O)O)c3)cc2OC)n1
InChIInChI=1S/C35H34N10O11/c1-53-29-15-21(42-44-23-9-19(31(49)50)11-25(13-23)55-17-47)3-5-27(29)37-34-39-33(36-7-8-46)40-35(41-34)38-28-6-4-22(16-30(28)54-2)43-45-24-10-20(32(51)52)12-26(14-24)56-18-48/h3-6,9-16,46-48H,7-8,17-18H2,1-2H3,(H,49,50)(H,51,52)(H3,36,37,38,39,40,41)/b44-42+,45-43+
InChIKeyHXRSUGDSMFVTRA-NIOMPGPNSA-N
MW770.72 g/mol
LogP5.66
Rot. Bonds19

About 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid

3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid (PubChem CID 22955554) has the molecular formula C35H34N10O11 and a molecular weight of 770.72 g/mol. Its IUPAC name is 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid.

Molecular Properties

Compound Name3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid
PubChem CID22955554
Molecular FormulaC35H34N10O11
Molecular Weight770.72 g/mol
Exact Mass770.24
IUPAC Name3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid
SMILESCOc1cc(/N=N/c2cc(OCO)cc(C(=O)O)c2)ccc1Nc1nc(NCCO)nc(Nc2ccc(/N=N/c3cc(OCO)cc(C(=O)O)c3)cc2OC)n1
InChIInChI=1S/C35H34N10O11/c1-53-29-15-21(42-44-23-9-19(31(49)50)11-25(13-23)55-17-47)3-5-27(29)37-34-39-33(36-7-8-46)40-35(41-34)38-28-6-4-22(16-30(28)54-2)43-45-24-10-20(32(51)52)12-26(14-24)56-18-48/h3-6,9-16,46-48H,7-8,17-18H2,1-2H3,(H,49,50)(H,51,52)(H3,36,37,38,39,40,41)/b44-42+,45-43+
InChIKeyHXRSUGDSMFVTRA-NIOMPGPNSA-N
XLogP5.66
TPSA296.41 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500770.72
LogP ≤ 55.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid?
The IUPAC name of 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid (CID 22955554) is 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid.
What is the SMILES notation for 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid?
The canonical SMILES for 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid is COc1cc(/N=N/c2cc(OCO)cc(C(=O)O)c2)ccc1Nc1nc(NCCO)nc(Nc2ccc(/N=N/c3cc(OCO)cc(C(=O)O)c3)cc2OC)n1.
What is the InChIKey of 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid?
The InChIKey is HXRSUGDSMFVTRA-NIOMPGPNSA-N. The full InChI is InChI=1S/C35H34N10O11/c1-53-29-15-21(42-44-23-9-19(31(49)50)11-25(13-23)55-17-47)3-5-27(29)37-34-39-33(36-7-8-46)40-35(41-34)38-28-6-4-22(16-30(28)54-2)43-45-24-10-20(32(51)52)12-26(14-24)56-18-48/h3-6,9-16,46-48H,7-8,17-18H2,1-2H3,(H,49,50)(H,51,52)(H3,36,37,38,39,40,41)/b44-42+,45-43+.
What are the key properties of 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid?
3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid has a molecular weight of 770.72 g/mol, XLogP of 5.66, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid is sourced from PubChem (CID 22955554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).