4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane

C9H18N+ — CID 20694743

IUPAC4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane
SMILESCCC12CC[N+](C)(CC1)C2
InChIInChI=1S/C9H18N/c1-3-9-4-6-10(2,8-9)7-5-9/h3-8H2,1-2H3/q+1
InChIKeyCKZROZWOIKYULI-UHFFFAOYSA-N
MW140.25 g/mol
LogP1.64
Rot. Bonds1

About 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane

4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane (PubChem CID 20694743) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane
PubChem CID20694743
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Name4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane
SMILESCCC12CC[N+](C)(CC1)C2
InChIInChI=1S/C9H18N/c1-3-9-4-6-10(2,8-9)7-5-9/h3-8H2,1-2H3/q+1
InChIKeyCKZROZWOIKYULI-UHFFFAOYSA-N
XLogP1.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 51.64
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 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane?
The IUPAC name of 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane (CID 20694743) is 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane is CCC12CC[N+](C)(CC1)C2.
What is the InChIKey of 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane?
The InChIKey is CKZROZWOIKYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N/c1-3-9-4-6-10(2,8-9)7-5-9/h3-8H2,1-2H3/q+1.
What are the key properties of 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane?
4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane has a molecular weight of 140.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-1-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 20694743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).