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

C20H29I2N — CID 71450534

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide
SMILESCC[N+](C)(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(I)cc1.[I-]
InChIInChI=1S/C20H29IN.HI/c1-5-22(4,13-15-6-10-18(21)11-7-15)14-16-8-9-17-12-19(16)20(17,2)3;/h6-8,10-11,17,19H,5,9,12-14H2,1-4H3;1H/q+1;/p-1/t17-,19-,22?;/m0./s1
InChIKeyNEKLLCXCFSEDKW-JTHWGKKKSA-M
MW537.27 g/mol
LogP2.25
Rot. Bonds5

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

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide (PubChem CID 71450534) has the molecular formula C20H29I2N and a molecular weight of 537.27 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide
PubChem CID71450534
Molecular FormulaC20H29I2N
Molecular Weight537.27 g/mol
Exact Mass537.04
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide
SMILESCC[N+](C)(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(I)cc1.[I-]
InChIInChI=1S/C20H29IN.HI/c1-5-22(4,13-15-6-10-18(21)11-7-15)14-16-8-9-17-12-19(16)20(17,2)3;/h6-8,10-11,17,19H,5,9,12-14H2,1-4H3;1H/q+1;/p-1/t17-,19-,22?;/m0./s1
InChIKeyNEKLLCXCFSEDKW-JTHWGKKKSA-M
XLogP2.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.27
LogP ≤ 52.25
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

[(1R,5S)-6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium;iodide
CID 71461073
(4-chlorophenyl)methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
CID 46893277
[(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-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide
CID 71450271
2-(1-Adamantyl)ethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
CID 71450532
2-Adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
CID 71450540
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-fluorophenyl)phenyl]methyl]-dimethylazanium iodide
CID 71452312
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[[4-(2-iodophenyl)phenyl]methyl]-dimethylazanium iodide
CID 71455656
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
CID 71455885
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide (CID 71450534) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide is CC[N+](C)(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(I)cc1.[I-].
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide?
The InChIKey is NEKLLCXCFSEDKW-JTHWGKKKSA-M. The full InChI is InChI=1S/C20H29IN.HI/c1-5-22(4,13-15-6-10-18(21)11-7-15)14-16-8-9-17-12-19(16)20(17,2)3;/h6-8,10-11,17,19H,5,9,12-14H2,1-4H3;1H/q+1;/p-1/t17-,19-,22?;/m0./s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide has a molecular weight of 537.27 g/mol, XLogP of 2.25, 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-ethyl-[(4-iodophenyl)methyl]-methylazanium iodide is sourced from PubChem (CID 71450534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).