[3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate

C27H29N9O6 — CID 56698622

About [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate

[3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate (PubChem CID 56698622) has the molecular formula C27H29N9O6 and a molecular weight of 575.59 g/mol. Its IUPAC name is [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
• PubChem CID: 56698622
• Molecular Formula: C27H29N9O6
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.22
• IUPAC Name: [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
• SMILES: O=C(Oc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H29N9O6/c37-24(20-15-21(35(38)39)17-22(16-20)36(40)41)42-23-9-7-8-19(14-23)18-28-32-25-29-26(33-10-3-1-4-11-33)31-27(30-25)34-12-5-2-6-13-34/h7-9,14-18H,1-6,10-13H2,(H,29,30,31,32)/b28-18+
• InChIKey: UHPDWELUOUKDPA-MTDXEUNCSA-N
• XLogP: 4.33
• TPSA: 182.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?

The IUPAC name of [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate (CID 56698622) is [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate.

What is the SMILES notation for [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?

The canonical SMILES for [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is O=C(Oc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?

The InChIKey is UHPDWELUOUKDPA-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H29N9O6/c37-24(20-15-21(35(38)39)17-22(16-20)36(40)41)42-23-9-7-8-19(14-23)18-28-32-25-29-26(33-10-3-1-4-11-33)31-27(30-25)34-12-5-2-6-13-34/h7-9,14-18H,1-6,10-13H2,(H,29,30,31,32)/b28-18+.

What are the key properties of [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?

[3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate has a molecular weight of 575.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 56698622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).