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

C27H34INO2 — CID 71462992

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCOC(=O)c1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.[I-]
InChIInChI=1S/C27H34NO2.HI/c1-27(2)24-14-13-23(25(27)16-24)18-28(3,4)17-19-9-11-20(12-10-19)21-7-6-8-22(15-21)26(29)30-5;/h6-13,15,24-25H,14,16-18H2,1-5H3;1H/q+1;/p-1/t24-,25-;/m0./s1
InChIKeyDJLYKKIXRUFSHJ-DKIIUIKKSA-M
MW531.48 g/mol
LogP2.71
Rot. Bonds6

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

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide (PubChem CID 71462992) has the molecular formula C27H34INO2 and a molecular weight of 531.48 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide
PubChem CID71462992
Molecular FormulaC27H34INO2
Molecular Weight531.48 g/mol
Exact Mass531.16
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide
SMILESCOC(=O)c1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.[I-]
InChIInChI=1S/C27H34NO2.HI/c1-27(2)24-14-13-23(25(27)16-24)18-28(3,4)17-19-9-11-20(12-10-19)21-7-6-8-22(15-21)26(29)30-5;/h6-13,15,24-25H,14,16-18H2,1-5H3;1H/q+1;/p-1/t24-,25-;/m0./s1
InChIKeyDJLYKKIXRUFSHJ-DKIIUIKKSA-M
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide (CID 71462992) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)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-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide is COC(=O)c1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.[I-].
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide?
The InChIKey is DJLYKKIXRUFSHJ-DKIIUIKKSA-M. The full InChI is InChI=1S/C27H34NO2.HI/c1-27(2)24-14-13-23(25(27)16-24)18-28(3,4)17-19-9-11-20(12-10-19)21-7-6-8-22(15-21)26(29)30-5;/h6-13,15,24-25H,14,16-18H2,1-5H3;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-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-[[4-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide has a molecular weight of 531.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 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-(3-methoxycarbonylphenyl)phenyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71462992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).