4-ethyl-1-methyl-1-propylpyrazolidin-1-ium

C9H21N2+ — CID 174168545

IUPAC4-ethyl-1-methyl-1-propylpyrazolidin-1-ium
SMILESCCC[N+]1(C)CC(CC)CN1
InChIInChI=1S/C9H21N2/c1-4-6-11(3)8-9(5-2)7-10-11/h9-10H,4-8H2,1-3H3/q+1
InChIKeyGQOVVDOOSCIJFE-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.39
Rot. Bonds3

About 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium

4-ethyl-1-methyl-1-propylpyrazolidin-1-ium (PubChem CID 174168545) has the molecular formula C9H21N2+ and a molecular weight of 157.28 g/mol. Its IUPAC name is 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium.

Molecular Properties

Compound Name4-ethyl-1-methyl-1-propylpyrazolidin-1-ium
PubChem CID174168545
Molecular FormulaC9H21N2+
Molecular Weight157.28 g/mol
Exact Mass157.17
IUPAC Name4-ethyl-1-methyl-1-propylpyrazolidin-1-ium
SMILESCCC[N+]1(C)CC(CC)CN1
InChIInChI=1S/C9H21N2/c1-4-6-11(3)8-9(5-2)7-10-11/h9-10H,4-8H2,1-3H3/q+1
InChIKeyGQOVVDOOSCIJFE-UHFFFAOYSA-N
XLogP1.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium?
The IUPAC name of 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium (CID 174168545) is 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium.
What is the SMILES notation for 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium?
The canonical SMILES for 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium is CCC[N+]1(C)CC(CC)CN1.
What is the InChIKey of 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium?
The InChIKey is GQOVVDOOSCIJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2/c1-4-6-11(3)8-9(5-2)7-10-11/h9-10H,4-8H2,1-3H3/q+1.
What are the key properties of 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium?
4-ethyl-1-methyl-1-propylpyrazolidin-1-ium has a molecular weight of 157.28 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-1-propylpyrazolidin-1-ium is sourced from PubChem (CID 174168545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).