Thonzonium

C₃₂H₅₅N₄O+ — CID 5456

About Thonzonium

Thonzonium (PubChem CID 5456) has the molecular formula C₃₂H₅₅N₄O+ and a molecular weight of 511.82 g/mol. Its IUPAC name is hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: Thonzonium
• PubChem CID: 5456
• Molecular Formula: C₃₂H₅₅N₄O+
• Molecular Weight: 511.82 g/mol
• Exact Mass: 511.44
• IUPAC Name: hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
• InChI: InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
• InChIKey: IOYZYMQFUSNATM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.82
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Thonzonium?

The IUPAC name of Thonzonium (CID 5456) is hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium.

What is the SMILES notation for Thonzonium?

The canonical SMILES for Thonzonium is CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1.

What is the InChIKey of Thonzonium?

The InChIKey is IOYZYMQFUSNATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1.

What are the key properties of Thonzonium?

Thonzonium has a molecular weight of 511.82 g/mol, XLogP of 8.05, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Thonzonium is sourced from PubChem (CID 5456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5456 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4605 — approved-drug record (CC BY-SA 4.0)

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