1-butyl-1-methylpyrrol-1-ium bromide

C9H16BrN — CID 141263825

IUPAC1-butyl-1-methylpyrrol-1-ium bromide
SMILESCCCC[N+]1(C)C=CC=C1.[Br-]
InChIInChI=1S/C9H16N.BrH/c1-3-4-7-10(2)8-5-6-9-10;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyFFOBDJFUULQGMY-UHFFFAOYSA-M
MW218.14 g/mol
LogP-0.72
Rot. Bonds3

About 1-butyl-1-methylpyrrol-1-ium bromide

1-butyl-1-methylpyrrol-1-ium bromide (PubChem CID 141263825) has the molecular formula C9H16BrN and a molecular weight of 218.14 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrol-1-ium bromide.

Molecular Properties

Compound Name1-butyl-1-methylpyrrol-1-ium bromide
PubChem CID141263825
Molecular FormulaC9H16BrN
Molecular Weight218.14 g/mol
Exact Mass217.05
IUPAC Name1-butyl-1-methylpyrrol-1-ium bromide
SMILESCCCC[N+]1(C)C=CC=C1.[Br-]
InChIInChI=1S/C9H16N.BrH/c1-3-4-7-10(2)8-5-6-9-10;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyFFOBDJFUULQGMY-UHFFFAOYSA-M
XLogP-0.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 5-0.72
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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Related Compounds

1-heptyl-1-methylpyrrol-1-ium cyanide
CID 171615710
1-butyl-1-methyl-2H-pyridin-1-ium bromide
CID 129314079
7-(1-methylpyrrol-1-ium-1-yl)heptan-1-ol iodide
CID 89439503
1-butyl-1-methyl-2H-pyridin-1-ium chloride
CID 19979781
1-butyl-1-hexylpyrrol-1-ium chloride
CID 171634023
2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate
CID 58922708
1-hexyl-1-octylpyrrol-1-ium
CID 90987302
1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate
CID 175999412
1-butyl-1-propyl-2H-pyridin-1-ium
CID 141109000
1-butyl-1-methylimidazol-1-ium;dibutyl phosphate
CID 69040264
potassium;hexane;hydroxide
CID 158076133
1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
CID 159090205

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrol-1-ium bromide?
The IUPAC name of 1-butyl-1-methylpyrrol-1-ium bromide (CID 141263825) is 1-butyl-1-methylpyrrol-1-ium bromide.
What is the SMILES notation for 1-butyl-1-methylpyrrol-1-ium bromide?
The canonical SMILES for 1-butyl-1-methylpyrrol-1-ium bromide is CCCC[N+]1(C)C=CC=C1.[Br-].
What is the InChIKey of 1-butyl-1-methylpyrrol-1-ium bromide?
The InChIKey is FFOBDJFUULQGMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N.BrH/c1-3-4-7-10(2)8-5-6-9-10;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrol-1-ium bromide?
1-butyl-1-methylpyrrol-1-ium bromide has a molecular weight of 218.14 g/mol, XLogP of -0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrol-1-ium bromide is sourced from PubChem (CID 141263825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).