[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium

C25H31BrN+ — CID 71519665

IUPAC[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium
SMILESCC1(C)[C@@H]2CC(C[N+](C)(C)Cc3ccc(-c4ccccc4Br)cc3)=C[C@H]1C2
InChIInChI=1S/C25H31BrN/c1-25(2)21-13-19(14-22(25)15-21)17-27(3,4)16-18-9-11-20(12-10-18)23-7-5-6-8-24(23)26/h5-13,21-22H,14-17H2,1-4H3/q+1/t21-,22+/m0/s1
InChIKeyGUNSZRXDCPXJIZ-FCHUYYIVSA-N
MW425.43 g/mol
LogP6.68
Rot. Bonds5

About [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium

[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium (PubChem CID 71519665) has the molecular formula C25H31BrN+ and a molecular weight of 425.43 g/mol. Its IUPAC name is [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium.

Molecular Properties

Compound Name[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium
PubChem CID71519665
Molecular FormulaC25H31BrN+
Molecular Weight425.43 g/mol
Exact Mass424.16
IUPAC Name[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium
SMILESCC1(C)[C@@H]2CC(C[N+](C)(C)Cc3ccc(-c4ccccc4Br)cc3)=C[C@H]1C2
InChIInChI=1S/C25H31BrN/c1-25(2)21-13-19(14-22(25)15-21)17-27(3,4)16-18-9-11-20(12-10-18)23-7-5-6-8-24(23)26/h5-13,21-22H,14-17H2,1-4H3/q+1/t21-,22+/m0/s1
InChIKeyGUNSZRXDCPXJIZ-FCHUYYIVSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 56.68
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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Related Compounds

[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol
CID 101115831
[4-(3-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium
CID 71462810
[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-trimethylsilane
CID 10987502
1-bromo-2-[4-(2-methylpropyl)phenyl]benzene
CID 145150198
1-[4-(2-bromophenyl)phenyl]-N-methylmethanamine
CID 115503542
1-bromo-2-(4-methylphenyl)benzene;ethane
CID 144848259
2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane
CID 21396152
[4-(2-bromophenyl)phenyl]methanesulfinic acid
CID 174368016
[4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
CID 71461268
[4-(2-bromophenyl)phenyl]-trimethoxysilane
CID 59244074
dibenzyl(dimethyl)azanium;hydrate;hydrochloride
CID 126959891
1-bromo-2-[4-(cyclopropylmethoxy)phenyl]benzene
CID 166449859

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium?
The IUPAC name of [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium (CID 71519665) is [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium.
What is the SMILES notation for [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium?
The canonical SMILES for [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium is CC1(C)[C@@H]2CC(C[N+](C)(C)Cc3ccc(-c4ccccc4Br)cc3)=C[C@H]1C2.
What is the InChIKey of [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium?
The InChIKey is GUNSZRXDCPXJIZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H31BrN/c1-25(2)21-13-19(14-22(25)15-21)17-27(3,4)16-18-9-11-20(12-10-18)23-7-5-6-8-24(23)26/h5-13,21-22H,14-17H2,1-4H3/q+1/t21-,22+/m0/s1.
What are the key properties of [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium?
[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium has a molecular weight of 425.43 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium is sourced from PubChem (CID 71519665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).