(1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide

C16H24INO2 — CID 24845607

IUPAC(1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide
SMILESCCC(=O)OC1(c2ccccc2)CC[N+](C)(C)C1C.[I-]
InChIInChI=1S/C16H24NO2.HI/c1-5-15(18)19-16(14-9-7-6-8-10-14)11-12-17(3,4)13(16)2;/h6-10,13H,5,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyLYTKKZKHQXSDCF-UHFFFAOYSA-M
MW389.28 g/mol
LogP-0.29
Rot. Bonds3

About (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide

(1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide (PubChem CID 24845607) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide.

Molecular Properties

Compound Name(1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide
PubChem CID24845607
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC Name(1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide
SMILESCCC(=O)OC1(c2ccccc2)CC[N+](C)(C)C1C.[I-]
InChIInChI=1S/C16H24NO2.HI/c1-5-15(18)19-16(14-9-7-6-8-10-14)11-12-17(3,4)13(16)2;/h6-10,13H,5,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyLYTKKZKHQXSDCF-UHFFFAOYSA-M
XLogP-0.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide?
The IUPAC name of (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide (CID 24845607) is (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide.
What is the SMILES notation for (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide?
The canonical SMILES for (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide is CCC(=O)OC1(c2ccccc2)CC[N+](C)(C)C1C.[I-].
What is the InChIKey of (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide?
The InChIKey is LYTKKZKHQXSDCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO2.HI/c1-5-15(18)19-16(14-9-7-6-8-10-14)11-12-17(3,4)13(16)2;/h6-10,13H,5,11-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide?
(1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide has a molecular weight of 389.28 g/mol, XLogP of -0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2-trimethyl-3-phenylpyrrolidin-1-ium-3-yl) propanoate iodide is sourced from PubChem (CID 24845607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).