3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide

C11H19IN2O3 — CID 3031601

IUPAC3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide
SMILESC[N+]1(CCCN2C(=O)COC2=O)CCCC1.[I-]
InChIInChI=1S/C11H19N2O3.HI/c1-13(6-2-3-7-13)8-4-5-12-10(14)9-16-11(12)15;/h2-9H2,1H3;1H/q+1;/p-1
InChIKeyVAVQSOSBZKCZQS-UHFFFAOYSA-M
MW354.19 g/mol
LogP-2.40
Rot. Bonds4

About 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide

3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide (PubChem CID 3031601) has the molecular formula C11H19IN2O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide.

Molecular Properties

Compound Name3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide
PubChem CID3031601
Molecular FormulaC11H19IN2O3
Molecular Weight354.19 g/mol
Exact Mass354.04
IUPAC Name3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide
SMILESC[N+]1(CCCN2C(=O)COC2=O)CCCC1.[I-]
InChIInChI=1S/C11H19N2O3.HI/c1-13(6-2-3-7-13)8-4-5-12-10(14)9-16-11(12)15;/h2-9H2,1H3;1H/q+1;/p-1
InChIKeyVAVQSOSBZKCZQS-UHFFFAOYSA-M
XLogP-2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 5-2.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide?
The IUPAC name of 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide (CID 3031601) is 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide.
What is the SMILES notation for 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide?
The canonical SMILES for 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide is C[N+]1(CCCN2C(=O)COC2=O)CCCC1.[I-].
What is the InChIKey of 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide?
The InChIKey is VAVQSOSBZKCZQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2O3.HI/c1-13(6-2-3-7-13)8-4-5-12-10(14)9-16-11(12)15;/h2-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide?
3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide has a molecular weight of 354.19 g/mol, XLogP of -2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-1,3-oxazolidine-2,4-dione iodide is sourced from PubChem (CID 3031601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).