Pyrvinium

C₂₆H₂₈N₃+ — CID 22526

About Pyrvinium

Pyrvinium (PubChem CID 22526) has the molecular formula C₂₆H₂₈N₃+ and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine.

Molecular Properties

• Compound Name: Pyrvinium
• PubChem CID: 22526
• Molecular Formula: C₂₆H₂₈N₃+
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.23
• IUPAC Name: 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
• SMILES: Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
• InChI: InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
• InChIKey: QMHSXPLYMTVAMK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 12.05 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Pyrvinium?

The IUPAC name of Pyrvinium (CID 22526) is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine.

What is the SMILES notation for Pyrvinium?

The canonical SMILES for Pyrvinium is Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.

What is the InChIKey of Pyrvinium?

The InChIKey is QMHSXPLYMTVAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1.

What are the key properties of Pyrvinium?

Pyrvinium has a molecular weight of 382.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Pyrvinium is sourced from PubChem (CID 22526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22526 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2335 — approved-drug record (CC BY-SA 4.0)

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