3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane

C24H42N+ — CID 68941000

IUPAC3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane
SMILESC[N+]1(C)C2CCCC1CC(C=C(C1CCCCC1)C1CCCCC1)C2
InChIInChI=1S/C24H42N/c1-25(2)22-14-9-15-23(25)17-19(16-22)18-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h18-23H,3-17H2,1-2H3/q+1
InChIKeyGVKGILVUVYJFCY-UHFFFAOYSA-N
MW344.61 g/mol
LogP6.48
Rot. Bonds3

About 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane

3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane (PubChem CID 68941000) has the molecular formula C24H42N+ and a molecular weight of 344.61 g/mol. Its IUPAC name is 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane
PubChem CID68941000
Molecular FormulaC24H42N+
Molecular Weight344.61 g/mol
Exact Mass344.33
IUPAC Name3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane
SMILESC[N+]1(C)C2CCCC1CC(C=C(C1CCCCC1)C1CCCCC1)C2
InChIInChI=1S/C24H42N/c1-25(2)22-14-9-15-23(25)17-19(16-22)18-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h18-23H,3-17H2,1-2H3/q+1
InChIKeyGVKGILVUVYJFCY-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane?
The IUPAC name of 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane (CID 68941000) is 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane is C[N+]1(C)C2CCCC1CC(C=C(C1CCCCC1)C1CCCCC1)C2.
What is the InChIKey of 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane?
The InChIKey is GVKGILVUVYJFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N/c1-25(2)22-14-9-15-23(25)17-19(16-22)18-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h18-23H,3-17H2,1-2H3/q+1.
What are the key properties of 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane?
3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane has a molecular weight of 344.61 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyclohexylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 68941000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).