Distigmine

C₂₂H₃₂N₄O₄+2 — CID 3116

About Distigmine

Distigmine (PubChem CID 3116) has the molecular formula C₂₂H₃₂N₄O₄+2 and a molecular weight of 416.52 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: Distigmine
• PubChem CID: 3116
• Molecular Formula: C₂₂H₃₂N₄O₄+2
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.24
• IUPAC Name: (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate
• SMILES: CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1
• InChI: InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2
• InChIKey: AHZBEVXBKNYXPU-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 66.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	2.46
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Distigmine?

The IUPAC name of Distigmine (CID 3116) is (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate.

What is the SMILES notation for Distigmine?

The canonical SMILES for Distigmine is CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1.

What is the InChIKey of Distigmine?

The InChIKey is AHZBEVXBKNYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2.

What are the key properties of Distigmine?

Distigmine has a molecular weight of 416.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Distigmine is sourced from PubChem (CID 3116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3116 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 927 — approved-drug record (CC BY-SA 4.0)

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