1-hexyl-1-methylpyrrolidin-1-ium bromide

C11H24BrN — CID 10490878

IUPAC1-hexyl-1-methylpyrrolidin-1-ium bromide
SMILESCCCCCC[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C11H24N.BrH/c1-3-4-5-6-9-12(2)10-7-8-11-12;/h3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyMXSFCHMGNLZFBO-UHFFFAOYSA-M
MW250.22 g/mol
LogP-0.19
Rot. Bonds5

About 1-hexyl-1-methylpyrrolidin-1-ium bromide

1-hexyl-1-methylpyrrolidin-1-ium bromide (PubChem CID 10490878) has the molecular formula C11H24BrN and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-hexyl-1-methylpyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1-hexyl-1-methylpyrrolidin-1-ium bromide
PubChem CID10490878
Molecular FormulaC11H24BrN
Molecular Weight250.22 g/mol
Exact Mass249.11
IUPAC Name1-hexyl-1-methylpyrrolidin-1-ium bromide
SMILESCCCCCC[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C11H24N.BrH/c1-3-4-5-6-9-12(2)10-7-8-11-12;/h3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyMXSFCHMGNLZFBO-UHFFFAOYSA-M
XLogP-0.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hexyl-1-methylpyrrolidin-1-ium bromide?
The IUPAC name of 1-hexyl-1-methylpyrrolidin-1-ium bromide (CID 10490878) is 1-hexyl-1-methylpyrrolidin-1-ium bromide.
What is the SMILES notation for 1-hexyl-1-methylpyrrolidin-1-ium bromide?
The canonical SMILES for 1-hexyl-1-methylpyrrolidin-1-ium bromide is CCCCCC[N+]1(C)CCCC1.[Br-].
What is the InChIKey of 1-hexyl-1-methylpyrrolidin-1-ium bromide?
The InChIKey is MXSFCHMGNLZFBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N.BrH/c1-3-4-5-6-9-12(2)10-7-8-11-12;/h3-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-1-methylpyrrolidin-1-ium bromide?
1-hexyl-1-methylpyrrolidin-1-ium bromide has a molecular weight of 250.22 g/mol, XLogP of -0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-methylpyrrolidin-1-ium bromide is sourced from PubChem (CID 10490878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).