2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone

C22H27N2O2+ — CID 44572543

IUPAC2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccn(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C22H27N2O2/c1-26-20-4-2-19(3-5-20)21(25)14-23-6-7-24(15-23)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-7,15-18H,8-14H2,1H3/q+1
InChIKeyRFXCURCFJGGDNE-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.59
Rot. Bonds5

About 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone

2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 44572543) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID44572543
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccn(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C22H27N2O2/c1-26-20-4-2-19(3-5-20)21(25)14-23-6-7-24(15-23)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-7,15-18H,8-14H2,1H3/q+1
InChIKeyRFXCURCFJGGDNE-UHFFFAOYSA-N
XLogP3.59
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (CID 44572543) is 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C[n+]2ccn(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is RFXCURCFJGGDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O2/c1-26-20-4-2-19(3-5-20)21(25)14-23-6-7-24(15-23)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-7,15-18H,8-14H2,1H3/q+1.
What are the key properties of 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 351.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)imidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 44572543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).