2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine

C34H35N9O8 — CID 59888234

About 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine

2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 59888234) has the molecular formula C34H35N9O8 and a molecular weight of 697.71 g/mol. Its IUPAC name is 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 59888234
• Molecular Formula: C34H35N9O8
• Molecular Weight: 697.71 g/mol
• Exact Mass: 697.26
• IUPAC Name: 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine
• SMILES: Cc1nc(Nc2ccc(/N=N/c3cc(COO)cc(COO)c3)c(C)c2)nc(Nc2ccc(/N=N/c3cc(COO)cc(COO)c3)c(C)c2)n1
• InChI: InChI=1S/C34H35N9O8/c1-20-8-27(4-6-31(20)42-40-29-12-23(16-48-44)10-24(13-29)17-49-45)37-33-35-22(3)36-34(39-33)38-28-5-7-32(21(2)9-28)43-41-30-14-25(18-50-46)11-26(15-30)19-51-47/h4-15,44-47H,16-19H2,1-3H3,(H2,35,36,37,38,39)/b42-40+,43-41+
• InChIKey: AXFNOFXTEVHKMS-IZRQRQPJSA-N
• XLogP: 9.07
• TPSA: 230.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	697.71
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine (CID 59888234) is 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine is Cc1nc(Nc2ccc(/N=N/c3cc(COO)cc(COO)c3)c(C)c2)nc(Nc2ccc(/N=N/c3cc(COO)cc(COO)c3)c(C)c2)n1.

What is the InChIKey of 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine?

The InChIKey is AXFNOFXTEVHKMS-IZRQRQPJSA-N. The full InChI is InChI=1S/C34H35N9O8/c1-20-8-27(4-6-31(20)42-40-29-12-23(16-48-44)10-24(13-29)17-49-45)37-33-35-22(3)36-34(39-33)38-28-5-7-32(21(2)9-28)43-41-30-14-25(18-50-46)11-26(15-30)19-51-47/h4-15,44-47H,16-19H2,1-3H3,(H2,35,36,37,38,39)/b42-40+,43-41+.

What are the key properties of 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine?

2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 697.71 g/mol, XLogP of 9.07, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-3-methylphenyl]-6-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 59888234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).