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

C25H31BrIN — CID 71459294

IUPAC[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4Br)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H31BrN.HI/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26;/h5-13,21,23H,14-17H2,1-4H3;1H/q+1;/p-1/t21-,23-;/m0./s1
InChIKeyIXXWHYDKYNWDKJ-IUQUCOCYSA-M
MW552.34 g/mol
LogP3.69
Rot. Bonds5

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

[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (PubChem CID 71459294) has the molecular formula C25H31BrIN and a molecular weight of 552.34 g/mol. Its IUPAC name is [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
PubChem CID71459294
Molecular FormulaC25H31BrIN
Molecular Weight552.34 g/mol
Exact Mass551.07
IUPAC Name[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4Br)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H31BrN.HI/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26;/h5-13,21,23H,14-17H2,1-4H3;1H/q+1;/p-1/t21-,23-;/m0./s1
InChIKeyIXXWHYDKYNWDKJ-IUQUCOCYSA-M
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyl-1-(2-bromobenzyl)piperidine
CID 791158
[(1R,5S)-6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium;iodide
CID 71461073
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
CID 71450265
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide
CID 71450269
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-fluorophenyl)phenyl]methyl]-dimethylazanium iodide
CID 71452312
[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
CID 71457435
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-fluorophenyl)phenyl]methyl]-dimethylazanium iodide
CID 71459296
(4-bromophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
CID 71459589
[4-(3-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
CID 71462809
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(4-phenylphenyl)methyl]azanium iodide
CID 71462813
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(3-methylphenyl)phenyl]methyl]azanium iodide
CID 71462994
1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-N-methylmethanamine
CID 71459526

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The IUPAC name of [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (CID 71459294) is [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The canonical SMILES for [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4Br)cc3)[C@@H]1C2.[I-].
What is the InChIKey of [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The InChIKey is IXXWHYDKYNWDKJ-IUQUCOCYSA-M. The full InChI is InChI=1S/C25H31BrN.HI/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26;/h5-13,21,23H,14-17H2,1-4H3;1H/q+1;/p-1/t21-,23-;/m0./s1.
What are the key properties of [4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide has a molecular weight of 552.34 g/mol, XLogP of 3.69, 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-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71459294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).