Neostigmine

C₁₂H₁₉N₂O₂+ — CID 4456

About Neostigmine

Neostigmine (PubChem CID 4456) has the molecular formula C₁₂H₁₉N₂O₂+ and a molecular weight of 223.30 g/mol. Its IUPAC name is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium.

Molecular Properties

• Compound Name: Neostigmine
• PubChem CID: 4456
• Molecular Formula: C₁₂H₁₉N₂O₂+
• Molecular Weight: 223.30 g/mol
• Exact Mass: 223.14
• IUPAC Name: [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium
• SMILES: CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
• InChI: InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
• InChIKey: ALWKGYPQUAPLQC-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.30
LogP ≤ 5	1.94
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 Neostigmine?

The IUPAC name of Neostigmine (CID 4456) is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium.

What is the SMILES notation for Neostigmine?

The canonical SMILES for Neostigmine is CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.

What is the InChIKey of Neostigmine?

The InChIKey is ALWKGYPQUAPLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1.

What are the key properties of Neostigmine?

Neostigmine has a molecular weight of 223.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Neostigmine is sourced from PubChem (CID 4456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4456 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1897 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.