(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide

C13H24BrN — CID 14634829

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide
SMILESCC1(C)C2CC=C(C[N+](C)(C)C)C1C2.[Br-]
InChIInChI=1S/C13H24N.BrH/c1-13(2)11-7-6-10(12(13)8-11)9-14(3,4)5;/h6,11-12H,7-9H2,1-5H3;1H/q+1;/p-1
InChIKeyIWRGNODSWLSAQF-UHFFFAOYSA-M
MW274.25 g/mol
LogP-0.31
Rot. Bonds2

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide (PubChem CID 14634829) has the molecular formula C13H24BrN and a molecular weight of 274.25 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide
PubChem CID14634829
Molecular FormulaC13H24BrN
Molecular Weight274.25 g/mol
Exact Mass273.11
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide
SMILESCC1(C)C2CC=C(C[N+](C)(C)C)C1C2.[Br-]
InChIInChI=1S/C13H24N.BrH/c1-13(2)11-7-6-10(12(13)8-11)9-14(3,4)5;/h6,11-12H,7-9H2,1-5H3;1H/q+1;/p-1
InChIKeyIWRGNODSWLSAQF-UHFFFAOYSA-M
XLogP-0.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 5-0.31
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 (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide (CID 14634829) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide is CC1(C)C2CC=C(C[N+](C)(C)C)C1C2.[Br-].
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide?
The InChIKey is IWRGNODSWLSAQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N.BrH/c1-13(2)11-7-6-10(12(13)8-11)9-14(3,4)5;/h6,11-12H,7-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide has a molecular weight of 274.25 g/mol, XLogP of -0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium bromide is sourced from PubChem (CID 14634829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).