1-(1-adamantyl)-4-methylpyridin-1-ium bromide

C16H22BrN — CID 2777898

IUPAC1-(1-adamantyl)-4-methylpyridin-1-ium bromide
SMILESCc1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1.[Br-]
InChIInChI=1S/C16H22N.BrH/c1-12-2-4-17(5-3-12)16-9-13-6-14(10-16)8-15(7-13)11-16;/h2-5,13-15H,6-11H2,1H3;1H/q+1;/p-1
InChIKeyJROBPRZYLGNZEB-UHFFFAOYSA-M
MW308.26 g/mol
LogP0.21
Rot. Bonds1

About 1-(1-adamantyl)-4-methylpyridin-1-ium bromide

1-(1-adamantyl)-4-methylpyridin-1-ium bromide (PubChem CID 2777898) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-methylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-(1-adamantyl)-4-methylpyridin-1-ium bromide
PubChem CID2777898
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name1-(1-adamantyl)-4-methylpyridin-1-ium bromide
SMILESCc1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1.[Br-]
InChIInChI=1S/C16H22N.BrH/c1-12-2-4-17(5-3-12)16-9-13-6-14(10-16)8-15(7-13)11-16;/h2-5,13-15H,6-11H2,1H3;1H/q+1;/p-1
InChIKeyJROBPRZYLGNZEB-UHFFFAOYSA-M
XLogP0.21
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide
CID 153327144
1-(1-adamantyl)-4-pyrrolidin-1-ylpyridin-1-ium;4-methylbenzenesulfonate
CID 153327207
1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine
CID 153327133
1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide
CID 153327178
1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride
CID 153327233
1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate
CID 153327193
1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride
CID 153327154
1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate
CID 153327151
bis(3-(1-adamantyl)-1H-imidazol-3-ium) dibromide
CID 157093401
1,3-bis(1-adamantyl)imidazol-1-ium bromide
CID 87130009
2-(1-adamantyl)-2-[(4-methylphenyl)methoxy]acetaldehyde
CID 87801115
1-[2-(4-methylphenoxy)ethyl]adamantane
CID 123385316

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-methylpyridin-1-ium bromide?
The IUPAC name of 1-(1-adamantyl)-4-methylpyridin-1-ium bromide (CID 2777898) is 1-(1-adamantyl)-4-methylpyridin-1-ium bromide.
What is the SMILES notation for 1-(1-adamantyl)-4-methylpyridin-1-ium bromide?
The canonical SMILES for 1-(1-adamantyl)-4-methylpyridin-1-ium bromide is Cc1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1.[Br-].
What is the InChIKey of 1-(1-adamantyl)-4-methylpyridin-1-ium bromide?
The InChIKey is JROBPRZYLGNZEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N.BrH/c1-12-2-4-17(5-3-12)16-9-13-6-14(10-16)8-15(7-13)11-16;/h2-5,13-15H,6-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1-adamantyl)-4-methylpyridin-1-ium bromide?
1-(1-adamantyl)-4-methylpyridin-1-ium bromide has a molecular weight of 308.26 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-methylpyridin-1-ium bromide is sourced from PubChem (CID 2777898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).