1-propoxy-1-propylpyrrolidin-1-ium

C10H22NO+ — CID 87323894

IUPAC1-propoxy-1-propylpyrrolidin-1-ium
SMILESCCCO[N+]1(CCC)CCCC1
InChIInChI=1S/C10H22NO/c1-3-7-11(12-10-4-2)8-5-6-9-11/h3-10H2,1-2H3/q+1
InChIKeyDRADRQPKLOJSJY-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.35
Rot. Bonds5

About 1-propoxy-1-propylpyrrolidin-1-ium

1-propoxy-1-propylpyrrolidin-1-ium (PubChem CID 87323894) has the molecular formula C10H22NO+ and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-propoxy-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-propoxy-1-propylpyrrolidin-1-ium
PubChem CID87323894
Molecular FormulaC10H22NO+
Molecular Weight172.29 g/mol
Exact Mass172.17
IUPAC Name1-propoxy-1-propylpyrrolidin-1-ium
SMILESCCCO[N+]1(CCC)CCCC1
InChIInChI=1S/C10H22NO/c1-3-7-11(12-10-4-2)8-5-6-9-11/h3-10H2,1-2H3/q+1
InChIKeyDRADRQPKLOJSJY-UHFFFAOYSA-N
XLogP2.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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 1-propoxy-1-propylpyrrolidin-1-ium?
The IUPAC name of 1-propoxy-1-propylpyrrolidin-1-ium (CID 87323894) is 1-propoxy-1-propylpyrrolidin-1-ium.
What is the SMILES notation for 1-propoxy-1-propylpyrrolidin-1-ium?
The canonical SMILES for 1-propoxy-1-propylpyrrolidin-1-ium is CCCO[N+]1(CCC)CCCC1.
What is the InChIKey of 1-propoxy-1-propylpyrrolidin-1-ium?
The InChIKey is DRADRQPKLOJSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO/c1-3-7-11(12-10-4-2)8-5-6-9-11/h3-10H2,1-2H3/q+1.
What are the key properties of 1-propoxy-1-propylpyrrolidin-1-ium?
1-propoxy-1-propylpyrrolidin-1-ium has a molecular weight of 172.29 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxy-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 87323894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).