1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone

C15H21N2O+ — CID 24916747

IUPAC1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone
SMILESO=C(C[n+]1cc[nH]c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/p+1
InChIKeyBBCQJSMDKDHVKG-UHFFFAOYSA-O
MW245.35 g/mol
LogP2.09
Rot. Bonds3

About 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone

1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone (PubChem CID 24916747) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone
PubChem CID24916747
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone
SMILESO=C(C[n+]1cc[nH]c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/p+1
InChIKeyBBCQJSMDKDHVKG-UHFFFAOYSA-O
XLogP2.09
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone (CID 24916747) is 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone is O=C(C[n+]1cc[nH]c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone?
The InChIKey is BBCQJSMDKDHVKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/p+1.
What are the key properties of 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone?
1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone has a molecular weight of 245.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(1H-imidazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 24916747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).