2-benzyl-1-butyl-3-ethylimidazol-1-ium

C16H23N2+ — CID 87809346

IUPAC2-benzyl-1-butyl-3-ethylimidazol-1-ium
SMILESCCCC[n+]1ccn(CC)c1Cc1ccccc1
InChIInChI=1S/C16H23N2/c1-3-5-11-18-13-12-17(4-2)16(18)14-15-9-7-6-8-10-15/h6-10,12-13H,3-5,11,14H2,1-2H3/q+1
InChIKeyQRAPKRYXCGJPBG-UHFFFAOYSA-N
MW243.37 g/mol
LogP3.19
Rot. Bonds6

About 2-benzyl-1-butyl-3-ethylimidazol-1-ium

2-benzyl-1-butyl-3-ethylimidazol-1-ium (PubChem CID 87809346) has the molecular formula C16H23N2+ and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-benzyl-1-butyl-3-ethylimidazol-1-ium.

Molecular Properties

Compound Name2-benzyl-1-butyl-3-ethylimidazol-1-ium
PubChem CID87809346
Molecular FormulaC16H23N2+
Molecular Weight243.37 g/mol
Exact Mass243.19
IUPAC Name2-benzyl-1-butyl-3-ethylimidazol-1-ium
SMILESCCCC[n+]1ccn(CC)c1Cc1ccccc1
InChIInChI=1S/C16H23N2/c1-3-5-11-18-13-12-17(4-2)16(18)14-15-9-7-6-8-10-15/h6-10,12-13H,3-5,11,14H2,1-2H3/q+1
InChIKeyQRAPKRYXCGJPBG-UHFFFAOYSA-N
XLogP3.19
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
CID 87809658
2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87896411
2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium
CID 87807108
2-benzyl-1-heptadecyl-3-pentylimidazol-3-ium
CID 87807957
2-benzyl-1-heptyl-3-octylimidazol-1-ium
CID 87807443
2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium
CID 87811086
2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium
CID 87805726
2-benzyl-1-butyl-3-undecylimidazol-3-ium
CID 87809585
2-benzyl-1-dodecyl-3-undecylimidazol-3-ium
CID 87808945
2-benzyl-1-hexyl-3-pentylimidazol-3-ium
CID 87809079
2-benzyl-1-butyl-3-hexadecylimidazol-3-ium
CID 87809247
1-ethyl-2-pentyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87808171

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-butyl-3-ethylimidazol-1-ium?
The IUPAC name of 2-benzyl-1-butyl-3-ethylimidazol-1-ium (CID 87809346) is 2-benzyl-1-butyl-3-ethylimidazol-1-ium.
What is the SMILES notation for 2-benzyl-1-butyl-3-ethylimidazol-1-ium?
The canonical SMILES for 2-benzyl-1-butyl-3-ethylimidazol-1-ium is CCCC[n+]1ccn(CC)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-butyl-3-ethylimidazol-1-ium?
The InChIKey is QRAPKRYXCGJPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2/c1-3-5-11-18-13-12-17(4-2)16(18)14-15-9-7-6-8-10-15/h6-10,12-13H,3-5,11,14H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-butyl-3-ethylimidazol-1-ium?
2-benzyl-1-butyl-3-ethylimidazol-1-ium has a molecular weight of 243.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-butyl-3-ethylimidazol-1-ium is sourced from PubChem (CID 87809346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).