1,2-didodecyl-1-methylimidazol-1-ium chloride

C28H55ClN2 — CID 23092163

IUPAC1,2-didodecyl-1-methylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCC1=NC=C[N+]1(C)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C28H55N2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-28-29-25-27-30(28,3)26-23-21-19-17-15-13-11-9-7-5-2;/h25,27H,4-24,26H2,1-3H3;1H/q+1;/p-1
InChIKeyGDADCQMJKLDGIT-UHFFFAOYSA-M
MW455.22 g/mol
LogP6.55
Rot. Bonds22

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

1,2-didodecyl-1-methylimidazol-1-ium chloride (PubChem CID 23092163) has the molecular formula C28H55ClN2 and a molecular weight of 455.22 g/mol. Its IUPAC name is 1,2-didodecyl-1-methylimidazol-1-ium chloride.

Molecular Properties

Compound Name1,2-didodecyl-1-methylimidazol-1-ium chloride
PubChem CID23092163
Molecular FormulaC28H55ClN2
Molecular Weight455.22 g/mol
Exact Mass454.41
IUPAC Name1,2-didodecyl-1-methylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCC1=NC=C[N+]1(C)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C28H55N2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-28-29-25-27-30(28,3)26-23-21-19-17-15-13-11-9-7-5-2;/h25,27H,4-24,26H2,1-3H3;1H/q+1;/p-1
InChIKeyGDADCQMJKLDGIT-UHFFFAOYSA-M
XLogP6.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.22
LogP ≤ 56.55
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-methylimidazol-1-ium chloride?
The IUPAC name of 1,2-didodecyl-1-methylimidazol-1-ium chloride (CID 23092163) is 1,2-didodecyl-1-methylimidazol-1-ium chloride.
What is the SMILES notation for 1,2-didodecyl-1-methylimidazol-1-ium chloride?
The canonical SMILES for 1,2-didodecyl-1-methylimidazol-1-ium chloride is CCCCCCCCCCCCC1=NC=C[N+]1(C)CCCCCCCCCCCC.[Cl-].
What is the InChIKey of 1,2-didodecyl-1-methylimidazol-1-ium chloride?
The InChIKey is GDADCQMJKLDGIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H55N2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-28-29-25-27-30(28,3)26-23-21-19-17-15-13-11-9-7-5-2;/h25,27H,4-24,26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,2-didodecyl-1-methylimidazol-1-ium chloride?
1,2-didodecyl-1-methylimidazol-1-ium chloride has a molecular weight of 455.22 g/mol, XLogP of 6.55, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-didodecyl-1-methylimidazol-1-ium chloride is sourced from PubChem (CID 23092163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).