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

C6H13Br2N — CID 86725149

IUPAC1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide
SMILESC[N+]1(CBr)CCCC1.[Br-]
InChIInChI=1S/C6H13BrN.BrH/c1-8(6-7)4-2-3-5-8;/h2-6H2,1H3;1H/q+1;/p-1
InChIKeyKJEUKJPMTJCVLO-UHFFFAOYSA-M
MW258.98 g/mol
LogP-1.42
Rot. Bonds1

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

1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide (PubChem CID 86725149) has the molecular formula C6H13Br2N and a molecular weight of 258.98 g/mol. Its IUPAC name is 1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide
PubChem CID86725149
Molecular FormulaC6H13Br2N
Molecular Weight258.98 g/mol
Exact Mass256.94
IUPAC Name1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide
SMILESC[N+]1(CBr)CCCC1.[Br-]
InChIInChI=1S/C6H13BrN.BrH/c1-8(6-7)4-2-3-5-8;/h2-6H2,1H3;1H/q+1;/p-1
InChIKeyKJEUKJPMTJCVLO-UHFFFAOYSA-M
XLogP-1.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.98
LogP ≤ 5-1.42
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 bromide?
The IUPAC name of 1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide (CID 86725149) is 1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide.
What is the SMILES notation for 1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide?
The canonical SMILES for 1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide is C[N+]1(CBr)CCCC1.[Br-].
What is the InChIKey of 1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide?
The InChIKey is KJEUKJPMTJCVLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13BrN.BrH/c1-8(6-7)4-2-3-5-8;/h2-6H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide?
1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide has a molecular weight of 258.98 g/mol, XLogP of -1.42, 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 bromide is sourced from PubChem (CID 86725149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).