1,1-didodecylimidazol-1-ium

C27H53N2+ — CID 22607011

IUPAC1,1-didodecylimidazol-1-ium
SMILESCCCCCCCCCCCC[N+]1(CCCCCCCCCCCC)C=CN=C1
InChIInChI=1S/C27H53N2/c1-3-5-7-9-11-13-15-17-19-21-24-29(26-23-28-27-29)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-27H,3-22,24-25H2,1-2H3/q+1
InChIKeyWXOMXFHCOCFPQF-UHFFFAOYSA-N
MW405.74 g/mol
LogP9.16
Rot. Bonds22

About 1,1-didodecylimidazol-1-ium

1,1-didodecylimidazol-1-ium (PubChem CID 22607011) has the molecular formula C27H53N2+ and a molecular weight of 405.74 g/mol. Its IUPAC name is 1,1-didodecylimidazol-1-ium.

Molecular Properties

Compound Name1,1-didodecylimidazol-1-ium
PubChem CID22607011
Molecular FormulaC27H53N2+
Molecular Weight405.74 g/mol
Exact Mass405.42
IUPAC Name1,1-didodecylimidazol-1-ium
SMILESCCCCCCCCCCCC[N+]1(CCCCCCCCCCCC)C=CN=C1
InChIInChI=1S/C27H53N2/c1-3-5-7-9-11-13-15-17-19-21-24-29(26-23-28-27-29)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-27H,3-22,24-25H2,1-2H3/q+1
InChIKeyWXOMXFHCOCFPQF-UHFFFAOYSA-N
XLogP9.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.74
LogP ≤ 59.16
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-didodecylimidazol-1-ium?
The IUPAC name of 1,1-didodecylimidazol-1-ium (CID 22607011) is 1,1-didodecylimidazol-1-ium.
What is the SMILES notation for 1,1-didodecylimidazol-1-ium?
The canonical SMILES for 1,1-didodecylimidazol-1-ium is CCCCCCCCCCCC[N+]1(CCCCCCCCCCCC)C=CN=C1.
What is the InChIKey of 1,1-didodecylimidazol-1-ium?
The InChIKey is WXOMXFHCOCFPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N2/c1-3-5-7-9-11-13-15-17-19-21-24-29(26-23-28-27-29)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-27H,3-22,24-25H2,1-2H3/q+1.
What are the key properties of 1,1-didodecylimidazol-1-ium?
1,1-didodecylimidazol-1-ium has a molecular weight of 405.74 g/mol, XLogP of 9.16, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-didodecylimidazol-1-ium is sourced from PubChem (CID 22607011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).