1-dodecyl-1,2-dimethylimidazol-1-ium chloride

C17H33ClN2 — CID 139611096

IUPAC1-dodecyl-1,2-dimethylimidazol-1-ium chloride
SMILESCCCCCCCCCCCC[N+]1(C)C=CN=C1C.[Cl-]
InChIInChI=1S/C17H33N2.ClH/c1-4-5-6-7-8-9-10-11-12-13-15-19(3)16-14-18-17(19)2;/h14,16H,4-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyMHXQJLXTNGRTOP-UHFFFAOYSA-M
MW300.92 g/mol
LogP2.26
Rot. Bonds11

About 1-dodecyl-1,2-dimethylimidazol-1-ium chloride

1-dodecyl-1,2-dimethylimidazol-1-ium chloride (PubChem CID 139611096) has the molecular formula C17H33ClN2 and a molecular weight of 300.92 g/mol. Its IUPAC name is 1-dodecyl-1,2-dimethylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-dodecyl-1,2-dimethylimidazol-1-ium chloride
PubChem CID139611096
Molecular FormulaC17H33ClN2
Molecular Weight300.92 g/mol
Exact Mass300.23
IUPAC Name1-dodecyl-1,2-dimethylimidazol-1-ium chloride
SMILESCCCCCCCCCCCC[N+]1(C)C=CN=C1C.[Cl-]
InChIInChI=1S/C17H33N2.ClH/c1-4-5-6-7-8-9-10-11-12-13-15-19(3)16-14-18-17(19)2;/h14,16H,4-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyMHXQJLXTNGRTOP-UHFFFAOYSA-M
XLogP2.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.92
LogP ≤ 52.26
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-dodecyl-1,2-dimethylimidazol-1-ium chloride?
The IUPAC name of 1-dodecyl-1,2-dimethylimidazol-1-ium chloride (CID 139611096) is 1-dodecyl-1,2-dimethylimidazol-1-ium chloride.
What is the SMILES notation for 1-dodecyl-1,2-dimethylimidazol-1-ium chloride?
The canonical SMILES for 1-dodecyl-1,2-dimethylimidazol-1-ium chloride is CCCCCCCCCCCC[N+]1(C)C=CN=C1C.[Cl-].
What is the InChIKey of 1-dodecyl-1,2-dimethylimidazol-1-ium chloride?
The InChIKey is MHXQJLXTNGRTOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2.ClH/c1-4-5-6-7-8-9-10-11-12-13-15-19(3)16-14-18-17(19)2;/h14,16H,4-13,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-1,2-dimethylimidazol-1-ium chloride?
1-dodecyl-1,2-dimethylimidazol-1-ium chloride has a molecular weight of 300.92 g/mol, XLogP of 2.26, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1,2-dimethylimidazol-1-ium chloride is sourced from PubChem (CID 139611096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).