4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one

C33H33N9O11 — CID 136648455

IUPAC4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one
SMILESCOc1cc(/N=N/c2cc(COO)cc(COO)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(COO)cc(COO)c3)cc2OC)[nH]c(=O)n1
InChIInChI=1S/C33H33N9O11/c1-48-29-13-23(39-41-25-9-19(15-50-44)7-20(10-25)16-51-45)3-5-27(29)34-31-36-32(38-33(43)37-31)35-28-6-4-24(14-30(28)49-2)40-42-26-11-21(17-52-46)8-22(12-26)18-53-47/h3-14,44-47H,15-18H2,1-2H3,(H3,34,35,36,37,38,43)/b41-39+,42-40+
InChIKeyOTGPOCRFCWWGBD-LMXNTIJMSA-N
MW731.68 g/mol
LogP7.46
Rot. Bonds18

About 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one

4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one (PubChem CID 136648455) has the molecular formula C33H33N9O11 and a molecular weight of 731.68 g/mol. Its IUPAC name is 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one
PubChem CID136648455
Molecular FormulaC33H33N9O11
Molecular Weight731.68 g/mol
Exact Mass731.23
IUPAC Name4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one
SMILESCOc1cc(/N=N/c2cc(COO)cc(COO)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(COO)cc(COO)c3)cc2OC)[nH]c(=O)n1
InChIInChI=1S/C33H33N9O11/c1-48-29-13-23(39-41-25-9-19(15-50-44)7-20(10-25)16-51-45)3-5-27(29)34-31-36-32(38-33(43)37-31)35-28-6-4-24(14-30(28)49-2)40-42-26-11-21(17-52-46)8-22(12-26)18-53-47/h3-14,44-47H,15-18H2,1-2H3,(H3,34,35,36,37,38,43)/b41-39+,42-40+
InChIKeyOTGPOCRFCWWGBD-LMXNTIJMSA-N
XLogP7.46
TPSA268.44 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500731.68
LogP ≤ 57.46
H-Bond Donors ≤ 57
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one (CID 136648455) is 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one is COc1cc(/N=N/c2cc(COO)cc(COO)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(COO)cc(COO)c3)cc2OC)[nH]c(=O)n1.
What is the InChIKey of 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one?
The InChIKey is OTGPOCRFCWWGBD-LMXNTIJMSA-N. The full InChI is InChI=1S/C33H33N9O11/c1-48-29-13-23(39-41-25-9-19(15-50-44)7-20(10-25)16-51-45)3-5-27(29)34-31-36-32(38-33(43)37-31)35-28-6-4-24(14-30(28)49-2)40-42-26-11-21(17-52-46)8-22(12-26)18-53-47/h3-14,44-47H,15-18H2,1-2H3,(H3,34,35,36,37,38,43)/b41-39+,42-40+.
What are the key properties of 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one?
4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one has a molecular weight of 731.68 g/mol, XLogP of 7.46, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136648455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).