1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate

C15H31NO5 — CID 118645035

IUPAC1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
SMILESCCOCC[N+]1(C)CCCC1.COCCOCCC(=O)[O-]
InChIInChI=1S/C9H20NO.C6H12O4/c1-3-11-9-8-10(2)6-4-5-7-10;1-9-4-5-10-3-2-6(7)8/h3-9H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyTYKHJZHTDJVHCE-UHFFFAOYSA-M
MW305.42 g/mol
LogP0.05
Rot. Bonds10

About 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate

1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate (PubChem CID 118645035) has the molecular formula C15H31NO5 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
PubChem CID118645035
Molecular FormulaC15H31NO5
Molecular Weight305.42 g/mol
Exact Mass305.22
IUPAC Name1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate
SMILESCCOCC[N+]1(C)CCCC1.COCCOCCC(=O)[O-]
InChIInChI=1S/C9H20NO.C6H12O4/c1-3-11-9-8-10(2)6-4-5-7-10;1-9-4-5-10-3-2-6(7)8/h3-9H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyTYKHJZHTDJVHCE-UHFFFAOYSA-M
XLogP0.05
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.05
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-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
The IUPAC name of 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate (CID 118645035) is 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate.
What is the SMILES notation for 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
The canonical SMILES for 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate is CCOCC[N+]1(C)CCCC1.COCCOCCC(=O)[O-].
What is the InChIKey of 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
The InChIKey is TYKHJZHTDJVHCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.C6H12O4/c1-3-11-9-8-10(2)6-4-5-7-10;1-9-4-5-10-3-2-6(7)8/h3-9H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1.
What are the key properties of 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate?
1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate has a molecular weight of 305.42 g/mol, XLogP of 0.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-(2-methoxyethoxy)propanoate is sourced from PubChem (CID 118645035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).