1-butyl-3-propylimidazol-3-ium bromide

C10H19BrN2 — CID 16720567

IUPAC1-butyl-3-propylimidazol-3-ium bromide
SMILESCCCCn1cc[n+](CCC)c1.[Br-]
InChIInChI=1S/C10H19N2.BrH/c1-3-5-7-12-9-8-11(10-12)6-4-2;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyRAJHRTLPWLMGOS-UHFFFAOYSA-M
MW247.18 g/mol
LogP-1.01
Rot. Bonds5

About 1-butyl-3-propylimidazol-3-ium bromide

1-butyl-3-propylimidazol-3-ium bromide (PubChem CID 16720567) has the molecular formula C10H19BrN2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 1-butyl-3-propylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-butyl-3-propylimidazol-3-ium bromide
PubChem CID16720567
Molecular FormulaC10H19BrN2
Molecular Weight247.18 g/mol
Exact Mass246.07
IUPAC Name1-butyl-3-propylimidazol-3-ium bromide
SMILESCCCCn1cc[n+](CCC)c1.[Br-]
InChIInChI=1S/C10H19N2.BrH/c1-3-5-7-12-9-8-11(10-12)6-4-2;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyRAJHRTLPWLMGOS-UHFFFAOYSA-M
XLogP-1.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-butyl-3-propylimidazol-3-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
1-propyl-3-undecylimidazol-1-ium
CID 87807956
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dihexylimidazol-1-ium bromide
CID 13045373
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-propylimidazol-3-ium bromide?
The IUPAC name of 1-butyl-3-propylimidazol-3-ium bromide (CID 16720567) is 1-butyl-3-propylimidazol-3-ium bromide.
What is the SMILES notation for 1-butyl-3-propylimidazol-3-ium bromide?
The canonical SMILES for 1-butyl-3-propylimidazol-3-ium bromide is CCCCn1cc[n+](CCC)c1.[Br-].
What is the InChIKey of 1-butyl-3-propylimidazol-3-ium bromide?
The InChIKey is RAJHRTLPWLMGOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2.BrH/c1-3-5-7-12-9-8-11(10-12)6-4-2;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-propylimidazol-3-ium bromide?
1-butyl-3-propylimidazol-3-ium bromide has a molecular weight of 247.18 g/mol, XLogP of -1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-propylimidazol-3-ium bromide is sourced from PubChem (CID 16720567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).