1-ethyl-1-propylpyrrolidin-1-ium chloride

C9H20ClN — CID 66776312

IUPAC1-ethyl-1-propylpyrrolidin-1-ium chloride
SMILESCCC[N+]1(CC)CCCC1.[Cl-]
InChIInChI=1S/C9H20N.ClH/c1-3-7-10(4-2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyZQZTWPHZKGHYJN-UHFFFAOYSA-M
MW177.72 g/mol
LogP-0.97
Rot. Bonds3

About 1-ethyl-1-propylpyrrolidin-1-ium chloride

1-ethyl-1-propylpyrrolidin-1-ium chloride (PubChem CID 66776312) has the molecular formula C9H20ClN and a molecular weight of 177.72 g/mol. Its IUPAC name is 1-ethyl-1-propylpyrrolidin-1-ium chloride.

Molecular Properties

Compound Name1-ethyl-1-propylpyrrolidin-1-ium chloride
PubChem CID66776312
Molecular FormulaC9H20ClN
Molecular Weight177.72 g/mol
Exact Mass177.13
IUPAC Name1-ethyl-1-propylpyrrolidin-1-ium chloride
SMILESCCC[N+]1(CC)CCCC1.[Cl-]
InChIInChI=1S/C9H20N.ClH/c1-3-7-10(4-2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyZQZTWPHZKGHYJN-UHFFFAOYSA-M
XLogP-0.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.72
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-ethyl-1-propylpyrrolidin-1-ium chloride?
The IUPAC name of 1-ethyl-1-propylpyrrolidin-1-ium chloride (CID 66776312) is 1-ethyl-1-propylpyrrolidin-1-ium chloride.
What is the SMILES notation for 1-ethyl-1-propylpyrrolidin-1-ium chloride?
The canonical SMILES for 1-ethyl-1-propylpyrrolidin-1-ium chloride is CCC[N+]1(CC)CCCC1.[Cl-].
What is the InChIKey of 1-ethyl-1-propylpyrrolidin-1-ium chloride?
The InChIKey is ZQZTWPHZKGHYJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.ClH/c1-3-7-10(4-2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-propylpyrrolidin-1-ium chloride?
1-ethyl-1-propylpyrrolidin-1-ium chloride has a molecular weight of 177.72 g/mol, XLogP of -0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-propylpyrrolidin-1-ium chloride is sourced from PubChem (CID 66776312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).