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

C17H35NO6 — CID 118645069

IUPAC1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
SMILESCCOCC[N+]1(C)CCCC1.COCCOCCOCCC(=O)[O-]
InChIInChI=1S/C9H20NO.C8H16O5/c1-3-11-9-8-10(2)6-4-5-7-10;1-11-4-5-13-7-6-12-3-2-8(9)10/h3-9H2,1-2H3;2-7H2,1H3,(H,9,10)/q+1;/p-1
InChIKeySRSWJPSFRQQYBL-UHFFFAOYSA-M
MW349.47 g/mol
LogP0.07
Rot. Bonds13

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

1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate (PubChem CID 118645069) has the molecular formula C17H35NO6 and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
PubChem CID118645069
Molecular FormulaC17H35NO6
Molecular Weight349.47 g/mol
Exact Mass349.25
IUPAC Name1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
SMILESCCOCC[N+]1(C)CCCC1.COCCOCCOCCC(=O)[O-]
InChIInChI=1S/C9H20NO.C8H16O5/c1-3-11-9-8-10(2)6-4-5-7-10;1-11-4-5-13-7-6-12-3-2-8(9)10/h3-9H2,1-2H3;2-7H2,1H3,(H,9,10)/q+1;/p-1
InChIKeySRSWJPSFRQQYBL-UHFFFAOYSA-M
XLogP0.07
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyethoxy)ethoxy]propanoate?
The IUPAC name of 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate (CID 118645069) is 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate.
What is the SMILES notation for 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate?
The canonical SMILES for 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate is CCOCC[N+]1(C)CCCC1.COCCOCCOCCC(=O)[O-].
What is the InChIKey of 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate?
The InChIKey is SRSWJPSFRQQYBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.C8H16O5/c1-3-11-9-8-10(2)6-4-5-7-10;1-11-4-5-13-7-6-12-3-2-8(9)10/h3-9H2,1-2H3;2-7H2,1H3,(H,9,10)/q+1;/p-1.
What are the key properties of 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate?
1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate has a molecular weight of 349.47 g/mol, XLogP of 0.07, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium;3-[2-(2-methoxyethoxy)ethoxy]propanoate is sourced from PubChem (CID 118645069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).