2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium

C35H69N2+ — CID 87810829

IUPAC2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(CC)c1CCCCCCCCCCCC
InChIInChI=1S/C35H69N2/c1-4-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37-34-33-36(6-3)35(37)31-29-27-25-23-16-14-12-10-8-5-2/h33-34H,4-32H2,1-3H3/q+1
InChIKeyPKUNHVGYTYDWPU-UHFFFAOYSA-N
MW517.95 g/mol
LogP11.52
Rot. Bonds29

About 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium

2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium (PubChem CID 87810829) has the molecular formula C35H69N2+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium.

Molecular Properties

Compound Name2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium
PubChem CID87810829
Molecular FormulaC35H69N2+
Molecular Weight517.95 g/mol
Exact Mass517.55
IUPAC Name2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(CC)c1CCCCCCCCCCCC
InChIInChI=1S/C35H69N2/c1-4-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37-34-33-36(6-3)35(37)31-29-27-25-23-16-14-12-10-8-5-2/h33-34H,4-32H2,1-3H3/q+1
InChIKeyPKUNHVGYTYDWPU-UHFFFAOYSA-N
XLogP11.52
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 511.52
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
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-butyl-3-ethyl-2-pentylimidazol-1-ium
CID 87805607
1-ethyl-2-hexyl-3-propylimidazol-3-ium
CID 87807866
1,2-di(nonadecyl)-3-octadecylimidazol-1-ium
CID 87807894
1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium
CID 87897293

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium?
The IUPAC name of 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium (CID 87810829) is 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium.
What is the SMILES notation for 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium?
The canonical SMILES for 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium is CCCCCCCCCCCCCCCCCC[n+]1ccn(CC)c1CCCCCCCCCCCC.
What is the InChIKey of 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium?
The InChIKey is PKUNHVGYTYDWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N2/c1-4-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37-34-33-36(6-3)35(37)31-29-27-25-23-16-14-12-10-8-5-2/h33-34H,4-32H2,1-3H3/q+1.
What are the key properties of 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium?
2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium has a molecular weight of 517.95 g/mol, XLogP of 11.52, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium is sourced from PubChem (CID 87810829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).