1-pentyl-1H-imidazol-1-ium bromide

C8H15BrN2 — CID 22564389

IUPAC1-pentyl-1H-imidazol-1-ium bromide
SMILESCCCCC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C8H14N2.BrH/c1-2-3-4-6-10-7-5-9-8-10;/h5,7-8H,2-4,6H2,1H3;1H
InChIKeySAFOLILRTJZIAR-UHFFFAOYSA-N
MW219.13 g/mol
LogP-2.42
Rot. Bonds4

About 1-pentyl-1H-imidazol-1-ium bromide

1-pentyl-1H-imidazol-1-ium bromide (PubChem CID 22564389) has the molecular formula C8H15BrN2 and a molecular weight of 219.13 g/mol. Its IUPAC name is 1-pentyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-pentyl-1H-imidazol-1-ium bromide
PubChem CID22564389
Molecular FormulaC8H15BrN2
Molecular Weight219.13 g/mol
Exact Mass218.04
IUPAC Name1-pentyl-1H-imidazol-1-ium bromide
SMILESCCCCC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C8H14N2.BrH/c1-2-3-4-6-10-7-5-9-8-10;/h5,7-8H,2-4,6H2,1H3;1H
InChIKeySAFOLILRTJZIAR-UHFFFAOYSA-N
XLogP-2.42
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylimidazolium bromide
CID 66724526
1-pentyl-1H-imidazol-1-ium hexafluorophosphate
CID 18629775
1-butyl-1H-imidazol-1-ium chloride
CID 66672281
1-butyl-1H-imidazol-1-ium bromide
CID 66978243
1-dodecyl-1H-imidazol-1-ium chloride
CID 11737372
1-octyl-1H-imidazol-1-ium chloride
CID 15801194
1-decyl-1H-imidazol-1-ium
CID 17841393
1-propyl-1H-imidazol-1-ium chloride
CID 19765953
1-butyl-1H-imidazol-1-ium iodide
CID 21977611
1-pentyl-1H-imidazol-1-ium iodide
CID 21977612
3-methyl-1-propyl-1H-imidazole-1,3-diium
CID 22088709
1-pentyl-1H-imidazol-1-ium tetrafluoroborate
CID 22287813

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-1H-imidazol-1-ium bromide?
The IUPAC name of 1-pentyl-1H-imidazol-1-ium bromide (CID 22564389) is 1-pentyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-pentyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-pentyl-1H-imidazol-1-ium bromide is CCCCC[NH+]1C=CN=C1.[Br-].
What is the InChIKey of 1-pentyl-1H-imidazol-1-ium bromide?
The InChIKey is SAFOLILRTJZIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.BrH/c1-2-3-4-6-10-7-5-9-8-10;/h5,7-8H,2-4,6H2,1H3;1H.
What are the key properties of 1-pentyl-1H-imidazol-1-ium bromide?
1-pentyl-1H-imidazol-1-ium bromide has a molecular weight of 219.13 g/mol, XLogP of -2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 22564389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).