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

C12H25NO4 — CID 118645089

IUPAC1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
SMILESCOCCOCCC(=O)[O-].C[N+]1(C)CCCC1
InChIInChI=1S/C6H14N.C6H12O4/c1-7(2)5-3-4-6-7;1-9-4-5-10-3-2-6(7)8/h3-6H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyGGSVBMQMMVQOBV-UHFFFAOYSA-M
MW247.33 g/mol
LogP-0.35
Rot. Bonds6

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

1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate (PubChem CID 118645089) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is 1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate.

Molecular Properties

Compound Name1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
PubChem CID118645089
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
SMILESCOCCOCCC(=O)[O-].C[N+]1(C)CCCC1
InChIInChI=1S/C6H14N.C6H12O4/c1-7(2)5-3-4-6-7;1-9-4-5-10-3-2-6(7)8/h3-6H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyGGSVBMQMMVQOBV-UHFFFAOYSA-M
XLogP-0.35
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyethoxy)propanoate?
The IUPAC name of 1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate (CID 118645089) is 1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate.
What is the SMILES notation for 1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
The canonical SMILES for 1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate is COCCOCCC(=O)[O-].C[N+]1(C)CCCC1.
What is the InChIKey of 1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
The InChIKey is GGSVBMQMMVQOBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N.C6H12O4/c1-7(2)5-3-4-6-7;1-9-4-5-10-3-2-6(7)8/h3-6H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1.
What are the key properties of 1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate has a molecular weight of 247.33 g/mol, XLogP of -0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate is sourced from PubChem (CID 118645089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).