1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium

C16H23ClN+ — CID 21015748

IUPAC1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium
SMILESCC[N+]1(CC2(c3ccc(Cl)cc3)CC2)CCCC1
InChIInChI=1S/C16H23ClN/c1-2-18(11-3-4-12-18)13-16(9-10-16)14-5-7-15(17)8-6-14/h5-8H,2-4,9-13H2,1H3/q+1
InChIKeyCBKILXLXQIRSTJ-UHFFFAOYSA-N
MW264.82 g/mol
LogP4.00
Rot. Bonds4

About 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium (PubChem CID 21015748) has the molecular formula C16H23ClN+ and a molecular weight of 264.82 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium
PubChem CID21015748
Molecular FormulaC16H23ClN+
Molecular Weight264.82 g/mol
Exact Mass264.15
IUPAC Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium
SMILESCC[N+]1(CC2(c3ccc(Cl)cc3)CC2)CCCC1
InChIInChI=1S/C16H23ClN/c1-2-18(11-3-4-12-18)13-16(9-10-16)14-5-7-15(17)8-6-14/h5-8H,2-4,9-13H2,1H3/q+1
InChIKeyCBKILXLXQIRSTJ-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.82
LogP ≤ 54.00
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-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium (CID 21015748) is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium is CC[N+]1(CC2(c3ccc(Cl)cc3)CC2)CCCC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium?
The InChIKey is CBKILXLXQIRSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN/c1-2-18(11-3-4-12-18)13-16(9-10-16)14-5-7-15(17)8-6-14/h5-8H,2-4,9-13H2,1H3/q+1.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium?
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium has a molecular weight of 264.82 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethylpyrrolidin-1-ium is sourced from PubChem (CID 21015748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).