4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride

C24H47ClN2 — CID 140684023

IUPAC4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCC1=C(CCCCCCCCCC)[NH2+]C(C)=N1.[Cl-]
InChIInChI=1S/C24H46N2.ClH/c1-4-6-8-10-12-14-16-18-20-23-24(26-22(3)25-23)21-19-17-15-13-11-9-7-5-2;/h4-21H2,1-3H3,(H,25,26);1H
InChIKeyGTLNADZRUKVSJS-UHFFFAOYSA-N
MW399.11 g/mol
LogP4.26
Rot. Bonds18

About 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride

4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride (PubChem CID 140684023) has the molecular formula C24H47ClN2 and a molecular weight of 399.11 g/mol. Its IUPAC name is 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride
PubChem CID140684023
Molecular FormulaC24H47ClN2
Molecular Weight399.11 g/mol
Exact Mass398.34
IUPAC Name4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCC1=C(CCCCCCCCCC)[NH2+]C(C)=N1.[Cl-]
InChIInChI=1S/C24H46N2.ClH/c1-4-6-8-10-12-14-16-18-20-23-24(26-22(3)25-23)21-19-17-15-13-11-9-7-5-2;/h4-21H2,1-3H3,(H,25,26);1H
InChIKeyGTLNADZRUKVSJS-UHFFFAOYSA-N
XLogP4.26
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.11
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-5-methyl-1,3-dihydropyrrol-2-imine
CID 154121257
2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium
CID 154158827

Frequently Asked Questions

What is the IUPAC name of 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride?
The IUPAC name of 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride (CID 140684023) is 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride?
The canonical SMILES for 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride is CCCCCCCCCCC1=C(CCCCCCCCCC)[NH2+]C(C)=N1.[Cl-].
What is the InChIKey of 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride?
The InChIKey is GTLNADZRUKVSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2.ClH/c1-4-6-8-10-12-14-16-18-20-23-24(26-22(3)25-23)21-19-17-15-13-11-9-7-5-2;/h4-21H2,1-3H3,(H,25,26);1H.
What are the key properties of 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride?
4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride has a molecular weight of 399.11 g/mol, XLogP of 4.26, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 140684023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).