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

C25H31I2N — CID 71457435

IUPAC[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC(C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)=C[C@@H]1C2.[I-]
InChIInChI=1S/C25H31IN.HI/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;1H/q+1;/p-1/t21-,22+;/m1./s1
InChIKeyHFCALYNSQRQZJK-NSLUPJTDSA-M
MW599.34 g/mol
LogP3.53
Rot. Bonds5

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

[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide (PubChem CID 71457435) has the molecular formula C25H31I2N and a molecular weight of 599.34 g/mol. Its IUPAC name is [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
PubChem CID71457435
Molecular FormulaC25H31I2N
Molecular Weight599.34 g/mol
Exact Mass599.05
IUPAC Name[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCC1(C)[C@H]2CC(C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)=C[C@@H]1C2.[I-]
InChIInChI=1S/C25H31IN.HI/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;1H/q+1;/p-1/t21-,22+;/m1./s1
InChIKeyHFCALYNSQRQZJK-NSLUPJTDSA-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'}

Analyze [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
The IUPAC name of [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide (CID 71457435) is [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
The canonical SMILES for [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide is CC1(C)[C@H]2CC(C[N+](C)(C)Cc3ccc(-c4ccccc4I)cc3)=C[C@@H]1C2.[I-].
What is the InChIKey of [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
The InChIKey is HFCALYNSQRQZJK-NSLUPJTDSA-M. The full InChI is InChI=1S/C25H31IN.HI/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;1H/q+1;/p-1/t21-,22+;/m1./s1.
What are the key properties of [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide?
[(1S,5R)-6,6-dimethyl-3-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 [(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71457435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).