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

C27H36IN — CID 71450271

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCc1cccc(C)c1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1.[I-]
InChIInChI=1S/C27H36N.HI/c1-19-8-7-9-20(2)26(19)22-12-10-21(11-13-22)17-28(5,6)18-23-14-15-24-16-25(23)27(24,3)4;/h7-14,24-25H,15-18H2,1-6H3;1H/q+1;/p-1/t24-,25-;/m0./s1
InChIKeyIMZRRGLIKFRUKB-DKIIUIKKSA-M
MW501.50 g/mol
LogP3.54
Rot. Bonds5

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

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide (PubChem CID 71450271) has the molecular formula C27H36IN and a molecular weight of 501.50 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide
PubChem CID71450271
Molecular FormulaC27H36IN
Molecular Weight501.50 g/mol
Exact Mass501.19
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCc1cccc(C)c1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1.[I-]
InChIInChI=1S/C27H36N.HI/c1-19-8-7-9-20(2)26(19)22-12-10-21(11-13-22)17-28(5,6)18-23-14-15-24-16-25(23)27(24,3)4;/h7-14,24-25H,15-18H2,1-6H3;1H/q+1;/p-1/t24-,25-;/m0./s1
InChIKeyIMZRRGLIKFRUKB-DKIIUIKKSA-M
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide (CID 71450271) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide is Cc1cccc(C)c1-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-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide?
The InChIKey is IMZRRGLIKFRUKB-DKIIUIKKSA-M. The full InChI is InChI=1S/C27H36N.HI/c1-19-8-7-9-20(2)26(19)22-12-10-21(11-13-22)17-28(5,6)18-23-14-15-24-16-25(23)27(24,3)4;/h7-14,24-25H,15-18H2,1-6H3;1H/q+1;/p-1/t24-,25-;/m0./s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide has a molecular weight of 501.50 g/mol, XLogP of 3.54, 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-(2,6-dimethylphenyl)phenyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71450271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).