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

C26H34IN — CID 71450269

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

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide (PubChem CID 71450269) has the molecular formula C26H34IN and a molecular weight of 487.47 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide.

Molecular Properties

• Compound Name: [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide
• PubChem CID: 71450269
• Molecular Formula: C26H34IN
• Molecular Weight: 487.47 g/mol
• Exact Mass: 487.17
• IUPAC Name: [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide
• SMILES: Cc1ccccc1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1.[I-]
• InChI: InChI=1S/C26H34N.HI/c1-19-8-6-7-9-24(19)21-12-10-20(11-13-21)17-27(4,5)18-22-14-15-23-16-25(22)26(23,2)3;/h6-14,23,25H,15-18H2,1-5H3;1H/q+1;/p-1/t23-,25-;/m0./s1
• InChIKey: JMBZGPWBBQSCOG-CWAVIJBDSA-M
• XLogP: 3.23
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide?

The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide (CID 71450269) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide.

What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide?

The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide is Cc1ccccc1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1.[I-].

What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide?

The InChIKey is JMBZGPWBBQSCOG-CWAVIJBDSA-M. The full InChI is InChI=1S/C26H34N.HI/c1-19-8-6-7-9-24(19)21-12-10-20(11-13-21)17-27(4,5)18-22-14-15-23-16-25(22)26(23,2)3;/h6-14,23,25H,15-18H2,1-5H3;1H/q+1;/p-1/t23-,25-;/m0./s1.

What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide?

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide has a molecular weight of 487.47 g/mol, XLogP of 3.23, 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-dimethyl-[[4-(2-methylphenyl)phenyl]methyl]azanium iodide is sourced from PubChem (CID 71450269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).