4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate

C11H22BrNO — CID 163161758

IUPAC4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate
SMILESCC1CC(CBr)C([O-])C(C(C)(C)C)[NH2+]1
InChIInChI=1S/C11H21BrNO/c1-7-5-8(6-12)9(14)10(13-7)11(2,3)4/h7-10,13H,5-6H2,1-4H3/q-1/p+1
InChIKeyLRGMFOMKZVJROH-UHFFFAOYSA-O
MW264.21 g/mol
LogP0.50
Rot. Bonds1

About 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate

4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate (PubChem CID 163161758) has the molecular formula C11H22BrNO and a molecular weight of 264.21 g/mol. Its IUPAC name is 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate.

Molecular Properties

Compound Name4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate
PubChem CID163161758
Molecular FormulaC11H22BrNO
Molecular Weight264.21 g/mol
Exact Mass263.09
IUPAC Name4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate
SMILESCC1CC(CBr)C([O-])C(C(C)(C)C)[NH2+]1
InChIInChI=1S/C11H21BrNO/c1-7-5-8(6-12)9(14)10(13-7)11(2,3)4/h7-10,13H,5-6H2,1-4H3/q-1/p+1
InChIKeyLRGMFOMKZVJROH-UHFFFAOYSA-O
XLogP0.50
TPSA39.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-(3,3-dimethylbutan-2-yl)cyclopropane
CID 130507145
(1S)-1,2-bis(bromomethyl)cyclopropane
CID 90178479
1,2,4,5-tetrakis(bromomethyl)cyclohexane
CID 126505487
trans-(1S,2S)-2-(bromomethyl)cyclopropane-1-carbonitrile
CID 124583373
cis-(1S,2S)-1-(bromomethyl)-2-methylcyclohexane
CID 124509523
1-tert-butyl-3-methylcyclobutane;ethane;propane
CID 143337581
cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
CID 155978160
(2S,4R)-2-(bromomethyl)-4-tert-butyloxolane
CID 125456560
3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine
CID 131140524
2-(bromomethyl)bicyclo[2.1.1]hexane
CID 155821569
2-(bromomethyl)-4-methyl-1-propan-2-ylcyclohexane
CID 66471064
(4-iodo-2-methylcyclopentyl)methanamine
CID 89197571

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate?
The IUPAC name of 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate (CID 163161758) is 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate.
What is the SMILES notation for 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate?
The canonical SMILES for 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate is CC1CC(CBr)C([O-])C(C(C)(C)C)[NH2+]1.
What is the InChIKey of 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate?
The InChIKey is LRGMFOMKZVJROH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21BrNO/c1-7-5-8(6-12)9(14)10(13-7)11(2,3)4/h7-10,13H,5-6H2,1-4H3/q-1/p+1.
What are the key properties of 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate?
4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate has a molecular weight of 264.21 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate is sourced from PubChem (CID 163161758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).