2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium

C10H22NO+ — CID 87323895

IUPAC2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium
SMILESCCCO[N+]1(C)CCCC1CC
InChIInChI=1S/C10H22NO/c1-4-9-12-11(3)8-6-7-10(11)5-2/h10H,4-9H2,1-3H3/q+1
InChIKeyXMDOBVKIHPUOCJ-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.35
Rot. Bonds4

About 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium

2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium (PubChem CID 87323895) has the molecular formula C10H22NO+ and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium.

Molecular Properties

Compound Name2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium
PubChem CID87323895
Molecular FormulaC10H22NO+
Molecular Weight172.29 g/mol
Exact Mass172.17
IUPAC Name2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium
SMILESCCCO[N+]1(C)CCCC1CC
InChIInChI=1S/C10H22NO/c1-4-9-12-11(3)8-6-7-10(11)5-2/h10H,4-9H2,1-3H3/q+1
InChIKeyXMDOBVKIHPUOCJ-UHFFFAOYSA-N
XLogP2.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium?
The IUPAC name of 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium (CID 87323895) is 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium.
What is the SMILES notation for 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium?
The canonical SMILES for 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium is CCCO[N+]1(C)CCCC1CC.
What is the InChIKey of 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium?
The InChIKey is XMDOBVKIHPUOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO/c1-4-9-12-11(3)8-6-7-10(11)5-2/h10H,4-9H2,1-3H3/q+1.
What are the key properties of 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium?
2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium has a molecular weight of 172.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-1-propoxypyrrolidin-1-ium is sourced from PubChem (CID 87323895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).