2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

C28H31N9O2 — CID 6229336

About 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 6229336) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 6229336
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN(CC)c1ccc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)cc1
• InChI: InChI=1S/C28H31N9O2/c1-5-36(6-2)24-13-8-21(9-14-24)18-29-35-28-33-26(30-22-11-15-25(16-12-22)37(38)39)32-27(34-28)31-23-10-7-19(3)20(4)17-23/h7-18H,5-6H2,1-4H3,(H3,30,31,32,33,34,35)/b29-18-
• InChIKey: YKHRZZSWKIOUID-MIXAMLLLSA-N
• XLogP: 6.18
• TPSA: 133.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 6229336) is 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1ccc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)cc1.

What is the InChIKey of 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is YKHRZZSWKIOUID-MIXAMLLLSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-5-36(6-2)24-13-8-21(9-14-24)18-29-35-28-33-26(30-22-11-15-25(16-12-22)37(38)39)32-27(34-28)31-23-10-7-19(3)20(4)17-23/h7-18H,5-6H2,1-4H3,(H3,30,31,32,33,34,35)/b29-18-.

What are the key properties of 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 525.62 g/mol, XLogP of 6.18, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 6229336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).