1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide

C₁₂H₂₁IN₂ — CID 146657854

About 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide

1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide (PubChem CID 146657854) has the molecular formula C₁₂H₂₁IN₂ and a molecular weight of 320.22 g/mol. Its IUPAC name is 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide.

Molecular Properties

• Compound Name: 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide
• PubChem CID: 146657854
• Molecular Formula: C₁₂H₂₁IN₂
• Molecular Weight: 320.22 g/mol
• Exact Mass: 320.07
• IUPAC Name: 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide
• SMILES: C[N+]1=CC=C(N2CCCC2)CC1(C)C.[I-]
• InChI: InChI=1S/C12H21N2.HI/c1-12(2)10-11(6-9-13(12)3)14-7-4-5-8-14;/h6,9H,4-5,7-8,10H2,1-3H3;1H/q+1;/p-1
• InChIKey: CIVQOKSNDDERRF-UHFFFAOYSA-M
• XLogP: -1.13
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.22
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?

The IUPAC name of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide (CID 146657854) is 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide.

What is the SMILES notation for 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?

The canonical SMILES for 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide is C[N+]1=CC=C(N2CCCC2)CC1(C)C.[I-].

What is the InChIKey of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?

The InChIKey is CIVQOKSNDDERRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N2.HI/c1-12(2)10-11(6-9-13(12)3)14-7-4-5-8-14;/h6,9H,4-5,7-8,10H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?

1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide has a molecular weight of 320.22 g/mol, XLogP of -1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide is sourced from PubChem (CID 146657854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146657854 — identifiers, structure, computed properties (public domain)

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