1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium

C13H28NO2+ — CID 68589159

IUPAC1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C(C)OC(C)OCC)CCCC1
InChIInChI=1S/C13H28NO2/c1-5-9-14(10-7-8-11-14)12(3)16-13(4)15-6-2/h12-13H,5-11H2,1-4H3/q+1
InChIKeyKISVJBNHQGHCBK-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.75
Rot. Bonds7

About 1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium

1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium (PubChem CID 68589159) has the molecular formula C13H28NO2+ and a molecular weight of 230.37 g/mol. Its IUPAC name is 1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium
PubChem CID68589159
Molecular FormulaC13H28NO2+
Molecular Weight230.37 g/mol
Exact Mass230.21
IUPAC Name1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C(C)OC(C)OCC)CCCC1
InChIInChI=1S/C13H28NO2/c1-5-9-14(10-7-8-11-14)12(3)16-13(4)15-6-2/h12-13H,5-11H2,1-4H3/q+1
InChIKeyKISVJBNHQGHCBK-UHFFFAOYSA-N
XLogP2.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium?
The IUPAC name of 1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium (CID 68589159) is 1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium.
What is the SMILES notation for 1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium?
The canonical SMILES for 1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium is CCC[N+]1(C(C)OC(C)OCC)CCCC1.
What is the InChIKey of 1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium?
The InChIKey is KISVJBNHQGHCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO2/c1-5-9-14(10-7-8-11-14)12(3)16-13(4)15-6-2/h12-13H,5-11H2,1-4H3/q+1.
What are the key properties of 1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium?
1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium has a molecular weight of 230.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethoxyethoxy)ethyl]-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 68589159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).