Pentapiperium

C₁₉H₃₀NO₂+ — CID 27490

About Pentapiperium

Pentapiperium (PubChem CID 27490) has the molecular formula C₁₉H₃₀NO₂+ and a molecular weight of 304.45 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate.

Molecular Properties

• Compound Name: Pentapiperium
• PubChem CID: 27490
• Molecular Formula: C₁₉H₃₀NO₂+
• Molecular Weight: 304.45 g/mol
• Exact Mass: 304.23
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate
• SMILES: CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
• InChI: InChI=1S/C19H30NO2/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17/h6-10,15,17-18H,5,11-14H2,1-4H3/q+1
• InChIKey: WSWDKMFWJOALEW-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.45
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Pentapiperium?

The IUPAC name of Pentapiperium (CID 27490) is (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate.

What is the SMILES notation for Pentapiperium?

The canonical SMILES for Pentapiperium is CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1.

What is the InChIKey of Pentapiperium?

The InChIKey is WSWDKMFWJOALEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO2/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17/h6-10,15,17-18H,5,11-14H2,1-4H3/q+1.

What are the key properties of Pentapiperium?

Pentapiperium has a molecular weight of 304.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Pentapiperium is sourced from PubChem (CID 27490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 27490 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5073 — approved-drug record (CC BY-SA 4.0)

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