2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium

C17H34N+ — CID 90645928

IUPAC2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCC1CCC2CC1C2(C)C
InChIInChI=1S/C17H34N/c1-6-18(7-2,8-3)12-11-14-9-10-15-13-16(14)17(15,4)5/h14-16H,6-13H2,1-5H3/q+1
InChIKeyUNKFXSAZBNJPDR-UHFFFAOYSA-N
MW252.47 g/mol
LogP4.33
Rot. Bonds6

About 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium

2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium (PubChem CID 90645928) has the molecular formula C17H34N+ and a molecular weight of 252.47 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium.

Molecular Properties

Compound Name2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium
PubChem CID90645928
Molecular FormulaC17H34N+
Molecular Weight252.47 g/mol
Exact Mass252.27
IUPAC Name2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCC1CCC2CC1C2(C)C
InChIInChI=1S/C17H34N/c1-6-18(7-2,8-3)12-11-14-9-10-15-13-16(14)17(15,4)5/h14-16H,6-13H2,1-5H3/q+1
InChIKeyUNKFXSAZBNJPDR-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.47
LogP ≤ 54.33
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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Related Compounds

2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol
CID 19762350
1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one
CID 21424309
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane
CID 11115034
4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
CID 134964412
tris[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane
CID 135048273
tris[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]borane
CID 14106757
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane
CID 11830577
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethanamine
CID 130840903

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium?
The IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium (CID 90645928) is 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium.
What is the SMILES notation for 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium?
The canonical SMILES for 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium is CC[N+](CC)(CC)CCC1CCC2CC1C2(C)C.
What is the InChIKey of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium?
The InChIKey is UNKFXSAZBNJPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N/c1-6-18(7-2,8-3)12-11-14-9-10-15-13-16(14)17(15,4)5/h14-16H,6-13H2,1-5H3/q+1.
What are the key properties of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium?
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium has a molecular weight of 252.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium is sourced from PubChem (CID 90645928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).