1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide

C19H26BrNO — CID 154574133

IUPAC1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cc(C)c[n+](CC(=O)C2C3CC4CC(C3)CC2C4)c1.[Br-]
InChIInChI=1S/C19H26NO.BrH/c1-12-3-13(2)10-20(9-12)11-18(21)19-16-5-14-4-15(7-16)8-17(19)6-14;/h3,9-10,14-17,19H,4-8,11H2,1-2H3;1H/q+1;/p-1
InChIKeyPSYNXCNAFFXXAT-UHFFFAOYSA-M
MW364.33 g/mol
LogP0.24
Rot. Bonds3

About 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide

1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 154574133) has the molecular formula C19H26BrNO and a molecular weight of 364.33 g/mol. Its IUPAC name is 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID154574133
Molecular FormulaC19H26BrNO
Molecular Weight364.33 g/mol
Exact Mass363.12
IUPAC Name1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cc(C)c[n+](CC(=O)C2C3CC4CC(C3)CC2C4)c1.[Br-]
InChIInChI=1S/C19H26NO.BrH/c1-12-3-13(2)10-20(9-12)11-18(21)19-16-5-14-4-15(7-16)8-17(19)6-14;/h3,9-10,14-17,19H,4-8,11H2,1-2H3;1H/q+1;/p-1
InChIKeyPSYNXCNAFFXXAT-UHFFFAOYSA-M
XLogP0.24
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-adamantyl)-2-(3-methylphenyl)ethanone
CID 81099593
1-(2-adamantyl)butan-1-one
CID 114962265
2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone
CID 81095528
2-adamantyl-(2,4,5-trifluorophenyl)methanone
CID 103301437
1-(2-adamantyl)-2-(4-iodophenyl)ethanone
CID 114974203
1-(2-adamantyl)-2-(2,4-dichlorophenyl)ethanone
CID 114967204
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239
N-(2-adamantyl)-3,5-dimethylbenzamide
CID 923702
1,2-bis(2-adamantyl)ethane-1,2-dione
CID 101080839
N-(2-hydroxy-4-methylphenyl)adamantane-2-carboxamide
CID 78915665
(4-ethylphenyl) adamantane-2-carboxylate
CID 140653905
1-(2-adamantyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811939

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide (CID 154574133) is 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide is Cc1cc(C)c[n+](CC(=O)C2C3CC4CC(C3)CC2C4)c1.[Br-].
What is the InChIKey of 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is PSYNXCNAFFXXAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26NO.BrH/c1-12-3-13(2)10-20(9-12)11-18(21)19-16-5-14-4-15(7-16)8-17(19)6-14;/h3,9-10,14-17,19H,4-8,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide?
1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 364.33 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 154574133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).