1,2-didodecyl-1-ethylimidazol-1-ium chloride

C29H57ClN2 — CID 23092161

IUPAC1,2-didodecyl-1-ethylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCC1=NC=C[N+]1(CC)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C29H57N2.ClH/c1-4-7-9-11-13-15-17-19-21-23-25-29-30-26-28-31(29,6-3)27-24-22-20-18-16-14-12-10-8-5-2;/h26,28H,4-25,27H2,1-3H3;1H/q+1;/p-1
InChIKeyJEVAGUUYUTUIQU-UHFFFAOYSA-M
MW469.24 g/mol
LogP6.94
Rot. Bonds23

About 1,2-didodecyl-1-ethylimidazol-1-ium chloride

1,2-didodecyl-1-ethylimidazol-1-ium chloride (PubChem CID 23092161) has the molecular formula C29H57ClN2 and a molecular weight of 469.24 g/mol. Its IUPAC name is 1,2-didodecyl-1-ethylimidazol-1-ium chloride.

Molecular Properties

Compound Name1,2-didodecyl-1-ethylimidazol-1-ium chloride
PubChem CID23092161
Molecular FormulaC29H57ClN2
Molecular Weight469.24 g/mol
Exact Mass468.42
IUPAC Name1,2-didodecyl-1-ethylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCC1=NC=C[N+]1(CC)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C29H57N2.ClH/c1-4-7-9-11-13-15-17-19-21-23-25-29-30-26-28-31(29,6-3)27-24-22-20-18-16-14-12-10-8-5-2;/h26,28H,4-25,27H2,1-3H3;1H/q+1;/p-1
InChIKeyJEVAGUUYUTUIQU-UHFFFAOYSA-M
XLogP6.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.24
LogP ≤ 56.94
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 1,2-didodecyl-1-ethylimidazol-1-ium chloride?
The IUPAC name of 1,2-didodecyl-1-ethylimidazol-1-ium chloride (CID 23092161) is 1,2-didodecyl-1-ethylimidazol-1-ium chloride.
What is the SMILES notation for 1,2-didodecyl-1-ethylimidazol-1-ium chloride?
The canonical SMILES for 1,2-didodecyl-1-ethylimidazol-1-ium chloride is CCCCCCCCCCCCC1=NC=C[N+]1(CC)CCCCCCCCCCCC.[Cl-].
What is the InChIKey of 1,2-didodecyl-1-ethylimidazol-1-ium chloride?
The InChIKey is JEVAGUUYUTUIQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H57N2.ClH/c1-4-7-9-11-13-15-17-19-21-23-25-29-30-26-28-31(29,6-3)27-24-22-20-18-16-14-12-10-8-5-2;/h26,28H,4-25,27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,2-didodecyl-1-ethylimidazol-1-ium chloride?
1,2-didodecyl-1-ethylimidazol-1-ium chloride has a molecular weight of 469.24 g/mol, XLogP of 6.94, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-didodecyl-1-ethylimidazol-1-ium chloride is sourced from PubChem (CID 23092161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).