3-bromo-1,1-dimethylpyrrolidin-1-ium

C6H13BrN+ — CID 146629635

IUPAC3-bromo-1,1-dimethylpyrrolidin-1-ium
SMILESC[N+]1(C)CCC(Br)C1
InChIInChI=1S/C6H13BrN/c1-8(2)4-3-6(7)5-8/h6H,3-5H2,1-2H3/q+1
InChIKeyFPAHFJZWMFWREZ-UHFFFAOYSA-N
MW179.08 g/mol
LogP1.23
Rot. Bonds

About 3-bromo-1,1-dimethylpyrrolidin-1-ium

3-bromo-1,1-dimethylpyrrolidin-1-ium (PubChem CID 146629635) has the molecular formula C6H13BrN+ and a molecular weight of 179.08 g/mol. Its IUPAC name is 3-bromo-1,1-dimethylpyrrolidin-1-ium.

Molecular Properties

Compound Name3-bromo-1,1-dimethylpyrrolidin-1-ium
PubChem CID146629635
Molecular FormulaC6H13BrN+
Molecular Weight179.08 g/mol
Exact Mass178.02
IUPAC Name3-bromo-1,1-dimethylpyrrolidin-1-ium
SMILESC[N+]1(C)CCC(Br)C1
InChIInChI=1S/C6H13BrN/c1-8(2)4-3-6(7)5-8/h6H,3-5H2,1-2H3/q+1
InChIKeyFPAHFJZWMFWREZ-UHFFFAOYSA-N
XLogP1.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.08
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1,1-dimethylpyrrolidin-1-ium-3-ol iodide
CID 146627833
(3R,4S)-1,1,3-trimethylpiperidin-1-ium-4-ol
CID 7168625
4-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-1,1-dimethylpiperidin-1-ium
CID 89441858
1,1-dimethyl-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium
CID 176587020
4-tert-butyl-1,1-dimethylpiperidin-1-ium iodide
CID 71352793
1,1-dimethylaziridin-1-ium iodide
CID 88764737
1,4,7,10-tetrabromocyclododecane
CID 101410229
1-cyclopropyl-4-(1,1-dimethylpiperidin-1-ium-4-yl)piperazine
CID 70858397
(3S)-1,1,3-trimethylpiperidin-1-ium-4-one
CID 42587055
1,1-dimethylpiperidin-1-ium-4-carboxylic acid;hydroiodide
CID 175590401
5-bromo-1,3-dimethyl-2-methylidenecyclohexane
CID 90900208
4-bromocycloheptene
CID 12585847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1-dimethylpyrrolidin-1-ium?
The IUPAC name of 3-bromo-1,1-dimethylpyrrolidin-1-ium (CID 146629635) is 3-bromo-1,1-dimethylpyrrolidin-1-ium.
What is the SMILES notation for 3-bromo-1,1-dimethylpyrrolidin-1-ium?
The canonical SMILES for 3-bromo-1,1-dimethylpyrrolidin-1-ium is C[N+]1(C)CCC(Br)C1.
What is the InChIKey of 3-bromo-1,1-dimethylpyrrolidin-1-ium?
The InChIKey is FPAHFJZWMFWREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrN/c1-8(2)4-3-6(7)5-8/h6H,3-5H2,1-2H3/q+1.
What are the key properties of 3-bromo-1,1-dimethylpyrrolidin-1-ium?
3-bromo-1,1-dimethylpyrrolidin-1-ium has a molecular weight of 179.08 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1-dimethylpyrrolidin-1-ium is sourced from PubChem (CID 146629635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).