1-(6-bromohexyl)-1-methylpyrrolidin-1-ium

C11H23BrN+ — CID 58445076

IUPAC1-(6-bromohexyl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CCCCCCBr)CCCC1
InChIInChI=1S/C11H23BrN/c1-13(10-6-7-11-13)9-5-3-2-4-8-12/h2-11H2,1H3/q+1
InChIKeyKGTLZDKAVXEIIO-UHFFFAOYSA-N
MW249.22 g/mol
LogP3.18
Rot. Bonds6

About 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium

1-(6-bromohexyl)-1-methylpyrrolidin-1-ium (PubChem CID 58445076) has the molecular formula C11H23BrN+ and a molecular weight of 249.22 g/mol. Its IUPAC name is 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(6-bromohexyl)-1-methylpyrrolidin-1-ium
PubChem CID58445076
Molecular FormulaC11H23BrN+
Molecular Weight249.22 g/mol
Exact Mass248.10
IUPAC Name1-(6-bromohexyl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CCCCCCBr)CCCC1
InChIInChI=1S/C11H23BrN/c1-13(10-6-7-11-13)9-5-3-2-4-8-12/h2-11H2,1H3/q+1
InChIKeyKGTLZDKAVXEIIO-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Ammonium, (6-bromohexyl)trimethyl-, bromide
CID 9857584
1-(4-Bromobutyl)pyrrolidine hydrobromide
CID 71756026
1-Hexyl-1-methylpyrrolidinium bromide
CID 10490878
(6-Bromohexyl)diethylamine hydrobromide
CID 12583380
6-Bromohexyltrimethylaminium
CID 9857585
1-(4-Bromobutyl)pyrrolidine
CID 22742030
2-(2-Bromoethyl)-1-methylpyrrolidine hydrobromide
CID 71756610
5-Bromopentyltriethylammonium bromide
CID 13552203
6-Bromo-N,N-diethylhexan-1-amine
CID 12583379
2-Bromomethyl-1-methyl-pyrrolidine
CID 22616983
6-bromo-N-(2-fluoroethyl)-N-propylhexan-1-amine
CID 58019308
2-(2-Bromoethyl)-1-methylpyrrolidine
CID 59730744

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium (CID 58445076) is 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium is C[N+]1(CCCCCCBr)CCCC1.
What is the InChIKey of 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium?
The InChIKey is KGTLZDKAVXEIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrN/c1-13(10-6-7-11-13)9-5-3-2-4-8-12/h2-11H2,1H3/q+1.
What are the key properties of 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium?
1-(6-bromohexyl)-1-methylpyrrolidin-1-ium has a molecular weight of 249.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexyl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 58445076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).