1,3-diethyl-2-pentylimidazol-1-ium

C12H23N2+ — CID 87808411

IUPAC1,3-diethyl-2-pentylimidazol-1-ium
SMILESCCCCCc1n(CC)cc[n+]1CC
InChIInChI=1S/C12H23N2/c1-4-7-8-9-12-13(5-2)10-11-14(12)6-3/h10-11H,4-9H2,1-3H3/q+1
InChIKeyZILRBUBPDMCFCR-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.55
Rot. Bonds6

About 1,3-diethyl-2-pentylimidazol-1-ium

1,3-diethyl-2-pentylimidazol-1-ium (PubChem CID 87808411) has the molecular formula C12H23N2+ and a molecular weight of 195.33 g/mol. Its IUPAC name is 1,3-diethyl-2-pentylimidazol-1-ium.

Molecular Properties

Compound Name1,3-diethyl-2-pentylimidazol-1-ium
PubChem CID87808411
Molecular FormulaC12H23N2+
Molecular Weight195.33 g/mol
Exact Mass195.19
IUPAC Name1,3-diethyl-2-pentylimidazol-1-ium
SMILESCCCCCc1n(CC)cc[n+]1CC
InChIInChI=1S/C12H23N2/c1-4-7-8-9-12-13(5-2)10-11-14(12)6-3/h10-11H,4-9H2,1-3H3/q+1
InChIKeyZILRBUBPDMCFCR-UHFFFAOYSA-N
XLogP2.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.55
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-ethyl-2-pentylimidazol-1-ium
CID 87805607
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-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-3-hexyl-2-tridecylimidazol-3-ium
CID 87806381
1-ethyl-3-heptyl-2-nonadecylimidazol-3-ium
CID 87808523
1-ethyl-2-nonadecyl-3-nonylimidazol-3-ium
CID 87895676
1-ethyl-2-hexyl-3-propylimidazol-3-ium
CID 87807866
2-dodecyl-1-ethyl-3-methylimidazol-3-ium
CID 87896582

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-pentylimidazol-1-ium?
The IUPAC name of 1,3-diethyl-2-pentylimidazol-1-ium (CID 87808411) is 1,3-diethyl-2-pentylimidazol-1-ium.
What is the SMILES notation for 1,3-diethyl-2-pentylimidazol-1-ium?
The canonical SMILES for 1,3-diethyl-2-pentylimidazol-1-ium is CCCCCc1n(CC)cc[n+]1CC.
What is the InChIKey of 1,3-diethyl-2-pentylimidazol-1-ium?
The InChIKey is ZILRBUBPDMCFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2/c1-4-7-8-9-12-13(5-2)10-11-14(12)6-3/h10-11H,4-9H2,1-3H3/q+1.
What are the key properties of 1,3-diethyl-2-pentylimidazol-1-ium?
1,3-diethyl-2-pentylimidazol-1-ium has a molecular weight of 195.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-pentylimidazol-1-ium is sourced from PubChem (CID 87808411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).