Hepronicate

C₂₈H₃₁N₃O₆ — CID 3588

About Hepronicate

Hepronicate (PubChem CID 3588) has the molecular formula C₂₈H₃₁N₃O₆ and a molecular weight of 505.57 g/mol. Its IUPAC name is 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Hepronicate
• PubChem CID: 3588
• Molecular Formula: C₂₈H₃₁N₃O₆
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
• SMILES: CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1
• InChI: InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
• InChIKey: GUIBJJJLGSYNKE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 117.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Hepronicate?

The IUPAC name of Hepronicate (CID 3588) is 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate.

What is the SMILES notation for Hepronicate?

The canonical SMILES for Hepronicate is CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1.

What is the InChIKey of Hepronicate?

The InChIKey is GUIBJJJLGSYNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3.

What are the key properties of Hepronicate?

Hepronicate has a molecular weight of 505.57 g/mol, XLogP of 4.70, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Hepronicate is sourced from PubChem (CID 3588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3588 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1359 — approved-drug record (CC BY-SA 4.0)

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