1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium

C34H64N4O+2 — CID 102407090

IUPAC1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(CCOCCn2cc[n+](CCCCCCCCCCCC)c2)c1
InChIInChI=1S/C34H64N4O/c1-3-5-7-9-11-13-15-17-19-21-23-35-25-27-37(33-35)29-31-39-32-30-38-28-26-36(34-38)24-22-20-18-16-14-12-10-8-6-4-2/h25-28,33-34H,3-24,29-32H2,1-2H3/q+2
InChIKeyXCAHXZKMJCWJKY-UHFFFAOYSA-N
MW544.91 g/mol
LogP8.42
Rot. Bonds28

About 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium

1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium (PubChem CID 102407090) has the molecular formula C34H64N4O+2 and a molecular weight of 544.91 g/mol. Its IUPAC name is 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
PubChem CID102407090
Molecular FormulaC34H64N4O+2
Molecular Weight544.91 g/mol
Exact Mass544.51
IUPAC Name1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(CCOCCn2cc[n+](CCCCCCCCCCCC)c2)c1
InChIInChI=1S/C34H64N4O/c1-3-5-7-9-11-13-15-17-19-21-23-35-25-27-37(33-35)29-31-39-32-30-38-28-26-36(34-38)24-22-20-18-16-14-12-10-8-6-4-2/h25-28,33-34H,3-24,29-32H2,1-2H3/q+2
InChIKeyXCAHXZKMJCWJKY-UHFFFAOYSA-N
XLogP8.42
TPSA26.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium with MolForge

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Related Compounds

1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
bis(1,3-didodecylimidazol-1-ium) diiodide
CID 139144498

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium?
The IUPAC name of 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium (CID 102407090) is 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium.
What is the SMILES notation for 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium?
The canonical SMILES for 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium is CCCCCCCCCCCC[n+]1ccn(CCOCCn2cc[n+](CCCCCCCCCCCC)c2)c1.
What is the InChIKey of 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium?
The InChIKey is XCAHXZKMJCWJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N4O/c1-3-5-7-9-11-13-15-17-19-21-23-35-25-27-37(33-35)29-31-39-32-30-38-28-26-36(34-38)24-22-20-18-16-14-12-10-8-6-4-2/h25-28,33-34H,3-24,29-32H2,1-2H3/q+2.
What are the key properties of 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium?
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium has a molecular weight of 544.91 g/mol, XLogP of 8.42, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 102407090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).