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

C35H34N10O9 — CID 22955555

IUPAC3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid
SMILESCc1cc(Nc2nc(NCCO)nc(Nc3ccc(/N=N/c4cc(OCO)cc(C(=O)O)c4)c(C)c3)n2)ccc1/N=N/c1cc(OCO)cc(C(=O)O)c1
InChIInChI=1S/C35H34N10O9/c1-19-9-23(3-5-29(19)44-42-25-11-21(31(49)50)13-27(15-25)53-17-47)37-34-39-33(36-7-8-46)40-35(41-34)38-24-4-6-30(20(2)10-24)45-43-26-12-22(32(51)52)14-28(16-26)54-18-48/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+
InChIKeyYKURWBMQWZSYAF-NIOMPGPNSA-N
MW738.72 g/mol
LogP6.26
Rot. Bonds17

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

3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid (PubChem CID 22955555) has the molecular formula C35H34N10O9 and a molecular weight of 738.72 g/mol. Its IUPAC name is 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid.

Molecular Properties

Compound Name3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid
PubChem CID22955555
Molecular FormulaC35H34N10O9
Molecular Weight738.72 g/mol
Exact Mass738.25
IUPAC Name3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid
SMILESCc1cc(Nc2nc(NCCO)nc(Nc3ccc(/N=N/c4cc(OCO)cc(C(=O)O)c4)c(C)c3)n2)ccc1/N=N/c1cc(OCO)cc(C(=O)O)c1
InChIInChI=1S/C35H34N10O9/c1-19-9-23(3-5-29(19)44-42-25-11-21(31(49)50)13-27(15-25)53-17-47)37-34-39-33(36-7-8-46)40-35(41-34)38-24-4-6-30(20(2)10-24)45-43-26-12-22(32(51)52)14-28(16-26)54-18-48/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+
InChIKeyYKURWBMQWZSYAF-NIOMPGPNSA-N
XLogP6.26
TPSA277.95 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500738.72
LogP ≤ 56.26
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'}, {'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]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid?
The IUPAC name of 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid (CID 22955555) is 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid.
What is the SMILES notation for 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid?
The canonical SMILES for 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid is Cc1cc(Nc2nc(NCCO)nc(Nc3ccc(/N=N/c4cc(OCO)cc(C(=O)O)c4)c(C)c3)n2)ccc1/N=N/c1cc(OCO)cc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid?
The InChIKey is YKURWBMQWZSYAF-NIOMPGPNSA-N. The full InChI is InChI=1S/C35H34N10O9/c1-19-9-23(3-5-29(19)44-42-25-11-21(31(49)50)13-27(15-25)53-17-47)37-34-39-33(36-7-8-46)40-35(41-34)38-24-4-6-30(20(2)10-24)45-43-26-12-22(32(51)52)14-28(16-26)54-18-48/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]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid?
3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid has a molecular weight of 738.72 g/mol, XLogP of 6.26, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[4-[[3-carboxy-5-(hydroxymethoxy)phenyl]diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-(hydroxymethoxy)benzoic acid is sourced from PubChem (CID 22955555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).