2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide

C10H22BrNO — CID 134115798

IUPAC2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide
SMILESCC(C)(O)C1CCCC[N+]1(C)C.[Br-]
InChIInChI=1S/C10H22NO.BrH/c1-10(2,12)9-7-5-6-8-11(9,3)4;/h9,12H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyCTCLPZJSSWZIDN-UHFFFAOYSA-M
MW252.20 g/mol
LogP-1.61
Rot. Bonds1

About 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide

2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide (PubChem CID 134115798) has the molecular formula C10H22BrNO and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide.

Molecular Properties

Compound Name2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide
PubChem CID134115798
Molecular FormulaC10H22BrNO
Molecular Weight252.20 g/mol
Exact Mass251.09
IUPAC Name2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide
SMILESCC(C)(O)C1CCCC[N+]1(C)C.[Br-]
InChIInChI=1S/C10H22NO.BrH/c1-10(2,12)9-7-5-6-8-11(9,3)4;/h9,12H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyCTCLPZJSSWZIDN-UHFFFAOYSA-M
XLogP-1.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide?
The IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide (CID 134115798) is 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide.
What is the SMILES notation for 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide?
The canonical SMILES for 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide is CC(C)(O)C1CCCC[N+]1(C)C.[Br-].
What is the InChIKey of 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide?
The InChIKey is CTCLPZJSSWZIDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO.BrH/c1-10(2,12)9-7-5-6-8-11(9,3)4;/h9,12H,5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide?
2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide has a molecular weight of 252.20 g/mol, XLogP of -1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethylpiperidin-1-ium-2-yl)propan-2-ol bromide is sourced from PubChem (CID 134115798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).