1-butyl-2-ethyl-3-undecylimidazol-3-ium

C20H39N2+ — CID 87806473

IUPAC1-butyl-2-ethyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCC[n+]1ccn(CCCC)c1CC
InChIInChI=1S/C20H39N2/c1-4-7-9-10-11-12-13-14-15-17-22-19-18-21(16-8-5-2)20(22)6-3/h18-19H,4-17H2,1-3H3/q+1
InChIKeyOQCHPPKNVRTPMQ-UHFFFAOYSA-N
MW307.55 g/mol
LogP5.67
Rot. Bonds14

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

1-butyl-2-ethyl-3-undecylimidazol-3-ium (PubChem CID 87806473) has the molecular formula C20H39N2+ and a molecular weight of 307.55 g/mol. Its IUPAC name is 1-butyl-2-ethyl-3-undecylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-2-ethyl-3-undecylimidazol-3-ium
PubChem CID87806473
Molecular FormulaC20H39N2+
Molecular Weight307.55 g/mol
Exact Mass307.31
IUPAC Name1-butyl-2-ethyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCC[n+]1ccn(CCCC)c1CC
InChIInChI=1S/C20H39N2/c1-4-7-9-10-11-12-13-14-15-17-22-19-18-21(16-8-5-2)20(22)6-3/h18-19H,4-17H2,1-3H3/q+1
InChIKeyOQCHPPKNVRTPMQ-UHFFFAOYSA-N
XLogP5.67
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.67
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-butyl-3-dodecyl-2-ethylimidazol-3-ium
CID 87809994
1,3-didecyl-2-ethylimidazol-1-ium
CID 87895973
2-ethyl-1-nonyl-3-tridecylimidazol-1-ium
CID 87807184
1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium
CID 87807846
2-ethyl-1-heptyl-3-hexylimidazol-1-ium
CID 87806997
2-ethyl-1,3-di(heptadecyl)imidazol-1-ium
CID 87812027
2-ethyl-1-hexyl-3-propylimidazol-3-ium
CID 87811029
2-ethyl-1-nonyl-3-propylimidazol-3-ium
CID 87809758
1-decyl-2-ethyl-3-propylimidazol-3-ium
CID 87811634
1-butyl-3-octadecyl-2-tridecylimidazol-3-ium
CID 87808571
1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium
CID 87806398
1-butyl-2-decyl-3-tridecylimidazol-3-ium
CID 87808183

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethyl-3-undecylimidazol-3-ium?
The IUPAC name of 1-butyl-2-ethyl-3-undecylimidazol-3-ium (CID 87806473) is 1-butyl-2-ethyl-3-undecylimidazol-3-ium.
What is the SMILES notation for 1-butyl-2-ethyl-3-undecylimidazol-3-ium?
The canonical SMILES for 1-butyl-2-ethyl-3-undecylimidazol-3-ium is CCCCCCCCCCC[n+]1ccn(CCCC)c1CC.
What is the InChIKey of 1-butyl-2-ethyl-3-undecylimidazol-3-ium?
The InChIKey is OQCHPPKNVRTPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N2/c1-4-7-9-10-11-12-13-14-15-17-22-19-18-21(16-8-5-2)20(22)6-3/h18-19H,4-17H2,1-3H3/q+1.
What are the key properties of 1-butyl-2-ethyl-3-undecylimidazol-3-ium?
1-butyl-2-ethyl-3-undecylimidazol-3-ium has a molecular weight of 307.55 g/mol, XLogP of 5.67, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethyl-3-undecylimidazol-3-ium is sourced from PubChem (CID 87806473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).