1,2-diethyl-3-pentadecylimidazol-3-ium

C22H43N2+ — CID 87806974

IUPAC1,2-diethyl-3-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(CC)c1CC
InChIInChI=1S/C22H43N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(6-3)22(24)5-2/h20-21H,4-19H2,1-3H3/q+1
InChIKeyCRLKCWWOEHOHLH-UHFFFAOYSA-N
MW335.60 g/mol
LogP6.45
Rot. Bonds16

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

1,2-diethyl-3-pentadecylimidazol-3-ium (PubChem CID 87806974) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is 1,2-diethyl-3-pentadecylimidazol-3-ium.

Molecular Properties

Compound Name1,2-diethyl-3-pentadecylimidazol-3-ium
PubChem CID87806974
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC Name1,2-diethyl-3-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(CC)c1CC
InChIInChI=1S/C22H43N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(6-3)22(24)5-2/h20-21H,4-19H2,1-3H3/q+1
InChIKeyCRLKCWWOEHOHLH-UHFFFAOYSA-N
XLogP6.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 56.45
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
2-ethyl-1-nonyl-3-tridecylimidazol-1-ium
CID 87807184
1-butyl-3-dodecyl-2-ethylimidazol-3-ium
CID 87809994
1,3-didecyl-2-ethylimidazol-1-ium
CID 87895973
1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium
CID 87807846
1-butyl-2-ethyl-3-undecylimidazol-3-ium
CID 87806473
2-ethyl-1-heptyl-3-hexylimidazol-1-ium
CID 87806997
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

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3-pentadecylimidazol-3-ium?
The IUPAC name of 1,2-diethyl-3-pentadecylimidazol-3-ium (CID 87806974) is 1,2-diethyl-3-pentadecylimidazol-3-ium.
What is the SMILES notation for 1,2-diethyl-3-pentadecylimidazol-3-ium?
The canonical SMILES for 1,2-diethyl-3-pentadecylimidazol-3-ium is CCCCCCCCCCCCCCC[n+]1ccn(CC)c1CC.
What is the InChIKey of 1,2-diethyl-3-pentadecylimidazol-3-ium?
The InChIKey is CRLKCWWOEHOHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(6-3)22(24)5-2/h20-21H,4-19H2,1-3H3/q+1.
What are the key properties of 1,2-diethyl-3-pentadecylimidazol-3-ium?
1,2-diethyl-3-pentadecylimidazol-3-ium has a molecular weight of 335.60 g/mol, XLogP of 6.45, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3-pentadecylimidazol-3-ium is sourced from PubChem (CID 87806974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).