1-ethyl-1-phenylpyrrolidin-1-ium

C12H18N+ — CID 22761773

IUPAC1-ethyl-1-phenylpyrrolidin-1-ium
SMILESCC[N+]1(c2ccccc2)CCCC1
InChIInChI=1S/C12H18N/c1-2-13(10-6-7-11-13)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3/q+1
InChIKeyDZTRHEFZUZZGFC-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.81
Rot. Bonds2

About 1-ethyl-1-phenylpyrrolidin-1-ium

1-ethyl-1-phenylpyrrolidin-1-ium (PubChem CID 22761773) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-ethyl-1-phenylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-phenylpyrrolidin-1-ium
PubChem CID22761773
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name1-ethyl-1-phenylpyrrolidin-1-ium
SMILESCC[N+]1(c2ccccc2)CCCC1
InChIInChI=1S/C12H18N/c1-2-13(10-6-7-11-13)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3/q+1
InChIKeyDZTRHEFZUZZGFC-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.81
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-phenylpyrrolidin-1-ium?
The IUPAC name of 1-ethyl-1-phenylpyrrolidin-1-ium (CID 22761773) is 1-ethyl-1-phenylpyrrolidin-1-ium.
What is the SMILES notation for 1-ethyl-1-phenylpyrrolidin-1-ium?
The canonical SMILES for 1-ethyl-1-phenylpyrrolidin-1-ium is CC[N+]1(c2ccccc2)CCCC1.
What is the InChIKey of 1-ethyl-1-phenylpyrrolidin-1-ium?
The InChIKey is DZTRHEFZUZZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-2-13(10-6-7-11-13)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3/q+1.
What are the key properties of 1-ethyl-1-phenylpyrrolidin-1-ium?
1-ethyl-1-phenylpyrrolidin-1-ium has a molecular weight of 176.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-phenylpyrrolidin-1-ium is sourced from PubChem (CID 22761773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).