1-butyl-1-methylpyrrolidin-1-ium bromide

C9H20BrN — CID 11009532

IUPAC1-butyl-1-methylpyrrolidin-1-ium bromide
SMILESCCCC[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C9H20N.BrH/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyLCZRPQGSMFXSTC-UHFFFAOYSA-M
MW222.17 g/mol
LogP-0.97
Rot. Bonds3

About 1-butyl-1-methylpyrrolidin-1-ium bromide

1-butyl-1-methylpyrrolidin-1-ium bromide (PubChem CID 11009532) has the molecular formula C9H20BrN and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium bromide
PubChem CID11009532
Molecular FormulaC9H20BrN
Molecular Weight222.17 g/mol
Exact Mass221.08
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium bromide
SMILESCCCC[N+]1(C)CCCC1.[Br-]
InChIInChI=1S/C9H20N.BrH/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKeyLCZRPQGSMFXSTC-UHFFFAOYSA-M
XLogP-0.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium bromide?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium bromide (CID 11009532) is 1-butyl-1-methylpyrrolidin-1-ium bromide.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium bromide?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium bromide is CCCC[N+]1(C)CCCC1.[Br-].
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium bromide?
The InChIKey is LCZRPQGSMFXSTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.BrH/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium bromide?
1-butyl-1-methylpyrrolidin-1-ium bromide has a molecular weight of 222.17 g/mol, XLogP of -0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium bromide is sourced from PubChem (CID 11009532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).