1-butyl-3-ethyl-2-pentylimidazol-1-ium

C14H27N2+ — CID 87805607

IUPAC1-butyl-3-ethyl-2-pentylimidazol-1-ium
SMILESCCCCCc1n(CC)cc[n+]1CCCC
InChIInChI=1S/C14H27N2/c1-4-7-9-10-14-15(6-3)12-13-16(14)11-8-5-2/h12-13H,4-11H2,1-3H3/q+1
InChIKeyGCVLDSILLBWCTH-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.33
Rot. Bonds8

About 1-butyl-3-ethyl-2-pentylimidazol-1-ium

1-butyl-3-ethyl-2-pentylimidazol-1-ium (PubChem CID 87805607) has the molecular formula C14H27N2+ and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-pentylimidazol-1-ium.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-pentylimidazol-1-ium
PubChem CID87805607
Molecular FormulaC14H27N2+
Molecular Weight223.38 g/mol
Exact Mass223.22
IUPAC Name1-butyl-3-ethyl-2-pentylimidazol-1-ium
SMILESCCCCCc1n(CC)cc[n+]1CCCC
InChIInChI=1S/C14H27N2/c1-4-7-9-10-14-15(6-3)12-13-16(14)11-8-5-2/h12-13H,4-11H2,1-3H3/q+1
InChIKeyGCVLDSILLBWCTH-UHFFFAOYSA-N
XLogP3.33
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-3-ethyl-2-pentadecylimidazol-1-ium
CID 87809046
1-ethyl-3-nonyl-2-pentylimidazol-3-ium
CID 87810183
1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium
CID 87807655
1-ethyl-2-hexyl-3-pentylimidazol-3-ium
CID 87811796
1-ethyl-2-heptyl-3-nonadecylimidazol-3-ium
CID 87809536
2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium
CID 87810829
1-ethyl-2-nonadecyl-3-nonylimidazol-3-ium
CID 87895676
1-ethyl-3-hexyl-2-tridecylimidazol-3-ium
CID 87806381
1-ethyl-3-heptyl-2-nonadecylimidazol-3-ium
CID 87808523
1-ethyl-2-hexyl-3-propylimidazol-3-ium
CID 87807866
1,3-diethyl-2-pentylimidazol-1-ium
CID 87808411
1,3-dibutyl-2-octylimidazol-1-ium
CID 87810992

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-pentylimidazol-1-ium?
The IUPAC name of 1-butyl-3-ethyl-2-pentylimidazol-1-ium (CID 87805607) is 1-butyl-3-ethyl-2-pentylimidazol-1-ium.
What is the SMILES notation for 1-butyl-3-ethyl-2-pentylimidazol-1-ium?
The canonical SMILES for 1-butyl-3-ethyl-2-pentylimidazol-1-ium is CCCCCc1n(CC)cc[n+]1CCCC.
What is the InChIKey of 1-butyl-3-ethyl-2-pentylimidazol-1-ium?
The InChIKey is GCVLDSILLBWCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2/c1-4-7-9-10-14-15(6-3)12-13-16(14)11-8-5-2/h12-13H,4-11H2,1-3H3/q+1.
What are the key properties of 1-butyl-3-ethyl-2-pentylimidazol-1-ium?
1-butyl-3-ethyl-2-pentylimidazol-1-ium has a molecular weight of 223.38 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-pentylimidazol-1-ium is sourced from PubChem (CID 87805607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).