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

C25H31I2N — CID 71461073

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H31IN.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
InChIKeyUHSBTJDUAWBQGE-IUQUCOCYSA-M
MW599.34 g/mol
LogP3.53
Rot. Bonds5

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

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide (PubChem CID 71461073) has the molecular formula C25H31I2N and a molecular weight of 599.34 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
PubChem CID71461073
Molecular FormulaC25H31I2N
Molecular Weight599.34 g/mol
Exact Mass599.05
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)[C@@H]1C2.[I-]
InChIInChI=1S/C25H31IN.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
InChIKeyUHSBTJDUAWBQGE-IUQUCOCYSA-M
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.34
LogP ≤ 53.53
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

3,5-Dimethyl-1-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]piperidine
CID 44588213
4-Phenyl-1-((R)-3-p-tolyl-cyclohex-3-enylmethyl)-1,2,3,6-tetrahydro-pyridine
CID 10337518
({4'-[(Dimethylamino)methyl]-[1,1'-biphenyl]-4-yl}methyl)dimethylamine
CID 13675122
N-[[4-[4-(diethylaminomethyl)phenyl]phenyl]methyl]-N-ethylethanamine
CID 44588111
N-[[4-[4-[(dipropylamino)methyl]phenyl]phenyl]methyl]-N-propylpropan-1-amine
CID 44588146
2'-Bromo-N-[[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl]-N,N-dimethyl-[1,1'-biphenyl]-4-methanaminium iodide
CID 71459294
4-Methyl-1-[[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]phenyl]methyl]piperidine
CID 44414480
1-[[4-[4-[(3,5-Dimethylpiperidin-1-yl)methyl]phenyl]phenyl]methyl]-3,5-dimethylpiperidine
CID 44414495
benzyl-((E)-3-biphenyl-4-yl-but-2-enyl)-methyl-amine
CID 44422353
Benzyl-(3-biphenyl-4-yl-butyl)-methyl-amine
CID 44422358
N,N-dimethyl-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methanamine
CID 44588216
N-ethyl-N-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]ethanamine
CID 44588217

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide (CID 71461073) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide is CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)[C@@H]1C2.[I-].
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
The InChIKey is UHSBTJDUAWBQGE-IUQUCOCYSA-M. The full InChI is InChI=1S/C25H31IN.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 [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide has a molecular weight of 599.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71461073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).