1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium

C11H20N+ — CID 58070566

IUPAC1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(C2=CCCCC2)CCCC1
InChIInChI=1S/C11H20N/c1-12(9-5-6-10-12)11-7-3-2-4-8-11/h7H,2-6,8-10H2,1H3/q+1
InChIKeyXVXITEFHEIIGHV-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.68
Rot. Bonds1

About 1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium

1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium (PubChem CID 58070566) has the molecular formula C11H20N+ and a molecular weight of 166.29 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium
PubChem CID58070566
Molecular FormulaC11H20N+
Molecular Weight166.29 g/mol
Exact Mass166.16
IUPAC Name1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(C2=CCCCC2)CCCC1
InChIInChI=1S/C11H20N/c1-12(9-5-6-10-12)11-7-3-2-4-8-11/h7H,2-6,8-10H2,1H3/q+1
InChIKeyXVXITEFHEIIGHV-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.68
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-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium (CID 58070566) is 1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium is C[N+]1(C2=CCCCC2)CCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium?
The InChIKey is XVXITEFHEIIGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N/c1-12(9-5-6-10-12)11-7-3-2-4-8-11/h7H,2-6,8-10H2,1H3/q+1.
What are the key properties of 1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium?
1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium has a molecular weight of 166.29 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 58070566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).