1-(bromomethyl)-1-methylpyrrolidin-1-ium

C6H13BrN+ — CID 86725150

IUPAC1-(bromomethyl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CBr)CCCC1
InChIInChI=1S/C6H13BrN/c1-8(6-7)4-2-3-5-8/h2-6H2,1H3/q+1
InChIKeyWQUVSFDBSXFRPG-UHFFFAOYSA-N
MW179.08 g/mol
LogP1.58
Rot. Bonds1

About 1-(bromomethyl)-1-methylpyrrolidin-1-ium

1-(bromomethyl)-1-methylpyrrolidin-1-ium (PubChem CID 86725150) has the molecular formula C6H13BrN+ and a molecular weight of 179.08 g/mol. Its IUPAC name is 1-(bromomethyl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(bromomethyl)-1-methylpyrrolidin-1-ium
PubChem CID86725150
Molecular FormulaC6H13BrN+
Molecular Weight179.08 g/mol
Exact Mass178.02
IUPAC Name1-(bromomethyl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CBr)CCCC1
InChIInChI=1S/C6H13BrN/c1-8(6-7)4-2-3-5-8/h2-6H2,1H3/q+1
InChIKeyWQUVSFDBSXFRPG-UHFFFAOYSA-N
XLogP1.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.08
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-(bromomethyl)-1-methylpyrrolidin-1-ium (CID 86725150) is 1-(bromomethyl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-(bromomethyl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-(bromomethyl)-1-methylpyrrolidin-1-ium is C[N+]1(CBr)CCCC1.
What is the InChIKey of 1-(bromomethyl)-1-methylpyrrolidin-1-ium?
The InChIKey is WQUVSFDBSXFRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrN/c1-8(6-7)4-2-3-5-8/h2-6H2,1H3/q+1.
What are the key properties of 1-(bromomethyl)-1-methylpyrrolidin-1-ium?
1-(bromomethyl)-1-methylpyrrolidin-1-ium has a molecular weight of 179.08 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 86725150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).