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

C27H34INO — CID 71461268

IUPAC[4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
SMILESCC(=O)c1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.[I-]
InChIInChI=1S/C27H34NO.HI/c1-19(29)22-7-6-8-23(15-22)21-11-9-20(10-12-21)17-28(4,5)18-24-13-14-25-16-26(24)27(25,2)3;/h6-13,15,25-26H,14,16-18H2,1-5H3;1H/q+1;/p-1/t25-,26-;/m0./s1
InChIKeyLUNWKDKOTHXBHZ-CCQIZPNASA-M
MW515.48 g/mol
LogP3.13
Rot. Bonds6

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

[4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (PubChem CID 71461268) has the molecular formula C27H34INO and a molecular weight of 515.48 g/mol. Its IUPAC name is [4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name[4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
PubChem CID71461268
Molecular FormulaC27H34INO
Molecular Weight515.48 g/mol
Exact Mass515.17
IUPAC Name[4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide
SMILESCC(=O)c1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.[I-]
InChIInChI=1S/C27H34NO.HI/c1-19(29)22-7-6-8-23(15-22)21-11-9-20(10-12-21)17-28(4,5)18-24-13-14-25-16-26(24)27(25,2)3;/h6-13,15,25-26H,14,16-18H2,1-5H3;1H/q+1;/p-1/t25-,26-;/m0./s1
InChIKeyLUNWKDKOTHXBHZ-CCQIZPNASA-M
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The IUPAC name of [4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide (CID 71461268) is [4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for [4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The canonical SMILES for [4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is CC(=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 [4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
The InChIKey is LUNWKDKOTHXBHZ-CCQIZPNASA-M. The full InChI is InChI=1S/C27H34NO.HI/c1-19(29)22-7-6-8-23(15-22)21-11-9-20(10-12-21)17-28(4,5)18-24-13-14-25-16-26(24)27(25,2)3;/h6-13,15,25-26H,14,16-18H2,1-5H3;1H/q+1;/p-1/t25-,26-;/m0./s1.
What are the key properties of [4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide?
[4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide has a molecular weight of 515.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-acetylphenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 71461268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).