N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine

C21H24N6O6 — CID 20685810

IUPACN-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine
SMILESCOc1cc(Nc2nc(C)nc(C)n2)c(OC)cc1/N=N/c1cc(COO)cc(COO)c1
InChIInChI=1S/C21H24N6O6/c1-12-22-13(2)24-21(23-12)25-17-8-20(31-4)18(9-19(17)30-3)27-26-16-6-14(10-32-28)5-15(7-16)11-33-29/h5-9,28-29H,10-11H2,1-4H3,(H,22,23,24,25)/b27-26+
InChIKeyGHUXHUKDDGHDLW-CYYJNZCTSA-N
MW456.46 g/mol
LogP4.64
Rot. Bonds10

About N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine

N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine (PubChem CID 20685810) has the molecular formula C21H24N6O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine
PubChem CID20685810
Molecular FormulaC21H24N6O6
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC NameN-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine
SMILESCOc1cc(Nc2nc(C)nc(C)n2)c(OC)cc1/N=N/c1cc(COO)cc(COO)c1
InChIInChI=1S/C21H24N6O6/c1-12-22-13(2)24-21(23-12)25-17-8-20(31-4)18(9-19(17)30-3)27-26-16-6-14(10-32-28)5-15(7-16)11-33-29/h5-9,28-29H,10-11H2,1-4H3,(H,22,23,24,25)/b27-26+
InChIKeyGHUXHUKDDGHDLW-CYYJNZCTSA-N
XLogP4.64
TPSA152.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine (CID 20685810) is N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine is COc1cc(Nc2nc(C)nc(C)n2)c(OC)cc1/N=N/c1cc(COO)cc(COO)c1.
What is the InChIKey of N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine?
The InChIKey is GHUXHUKDDGHDLW-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H24N6O6/c1-12-22-13(2)24-21(23-12)25-17-8-20(31-4)18(9-19(17)30-3)27-26-16-6-14(10-32-28)5-15(7-16)11-33-29/h5-9,28-29H,10-11H2,1-4H3,(H,22,23,24,25)/b27-26+.
What are the key properties of N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine?
N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine has a molecular weight of 456.46 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 20685810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).