1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate

C14H29NO5 — CID 118645062

IUPAC1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
SMILESCOCCOCCOCCC(=O)[O-].C[N+]1(C)CCCC1
InChIInChI=1S/C8H16O5.C6H14N/c1-11-4-5-13-7-6-12-3-2-8(9)10;1-7(2)5-3-4-6-7/h2-7H2,1H3,(H,9,10);3-6H2,1-2H3/q;+1/p-1
InChIKeyLCRWZAIAWRZHIF-UHFFFAOYSA-M
MW291.39 g/mol
LogP-0.34
Rot. Bonds9

About 1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate

1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate (PubChem CID 118645062) has the molecular formula C14H29NO5 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate.

Molecular Properties

Compound Name1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
PubChem CID118645062
Molecular FormulaC14H29NO5
Molecular Weight291.39 g/mol
Exact Mass291.20
IUPAC Name1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
SMILESCOCCOCCOCCC(=O)[O-].C[N+]1(C)CCCC1
InChIInChI=1S/C8H16O5.C6H14N/c1-11-4-5-13-7-6-12-3-2-8(9)10;1-7(2)5-3-4-6-7/h2-7H2,1H3,(H,9,10);3-6H2,1-2H3/q;+1/p-1
InChIKeyLCRWZAIAWRZHIF-UHFFFAOYSA-M
XLogP-0.34
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate?
The IUPAC name of 1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate (CID 118645062) is 1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate.
What is the SMILES notation for 1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate?
The canonical SMILES for 1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate is COCCOCCOCCC(=O)[O-].C[N+]1(C)CCCC1.
What is the InChIKey of 1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate?
The InChIKey is LCRWZAIAWRZHIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O5.C6H14N/c1-11-4-5-13-7-6-12-3-2-8(9)10;1-7(2)5-3-4-6-7/h2-7H2,1H3,(H,9,10);3-6H2,1-2H3/q;+1/p-1.
What are the key properties of 1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate?
1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate has a molecular weight of 291.39 g/mol, XLogP of -0.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate is sourced from PubChem (CID 118645062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).