Penthienate

C18H30NO3S+ — CID 6067

About Penthienate

Penthienate (PubChem CID 6067) has the molecular formula C18H30NO3S+ and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium.

Molecular Properties

• Compound Name: Penthienate
• PubChem CID: 6067
• Molecular Formula: C18H30NO3S+
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.19
• IUPAC Name: 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium
• SMILES: CC[N+](C)(CC)CCOC(=O)C(C1CCCC1)(C2=CC=CS2)O
• InChIKey: NEMLPWNINZELKP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 74.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: 394

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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