1,3-didecyl-2-methylimidazol-1-ium chloride

C24H47ClN2 — CID 2775940

IUPAC1,3-didecyl-2-methylimidazol-1-ium chloride
SMILESCCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C.[Cl-]
InChIInChI=1S/C24H47N2.ClH/c1-4-6-8-10-12-14-16-18-20-25-22-23-26(24(25)3)21-19-17-15-13-11-9-7-5-2;/h22-23H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyGJYWPRKIEORZLX-UHFFFAOYSA-M
MW399.11 g/mol
LogP4.37
Rot. Bonds18

About 1,3-didecyl-2-methylimidazol-1-ium chloride

1,3-didecyl-2-methylimidazol-1-ium chloride (PubChem CID 2775940) has the molecular formula C24H47ClN2 and a molecular weight of 399.11 g/mol. Its IUPAC name is 1,3-didecyl-2-methylimidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-didecyl-2-methylimidazol-1-ium chloride
PubChem CID2775940
Molecular FormulaC24H47ClN2
Molecular Weight399.11 g/mol
Exact Mass398.34
IUPAC Name1,3-didecyl-2-methylimidazol-1-ium chloride
SMILESCCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C.[Cl-]
InChIInChI=1S/C24H47N2.ClH/c1-4-6-8-10-12-14-16-18-20-25-22-23-26(24(25)3)21-19-17-15-13-11-9-7-5-2;/h22-23H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyGJYWPRKIEORZLX-UHFFFAOYSA-M
XLogP4.37
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.11
LogP ≤ 54.37
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-didecyl-2-methylimidazol-1-ium chloride?
The IUPAC name of 1,3-didecyl-2-methylimidazol-1-ium chloride (CID 2775940) is 1,3-didecyl-2-methylimidazol-1-ium chloride.
What is the SMILES notation for 1,3-didecyl-2-methylimidazol-1-ium chloride?
The canonical SMILES for 1,3-didecyl-2-methylimidazol-1-ium chloride is CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C.[Cl-].
What is the InChIKey of 1,3-didecyl-2-methylimidazol-1-ium chloride?
The InChIKey is GJYWPRKIEORZLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H47N2.ClH/c1-4-6-8-10-12-14-16-18-20-25-22-23-26(24(25)3)21-19-17-15-13-11-9-7-5-2;/h22-23H,4-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-didecyl-2-methylimidazol-1-ium chloride?
1,3-didecyl-2-methylimidazol-1-ium chloride has a molecular weight of 399.11 g/mol, XLogP of 4.37, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didecyl-2-methylimidazol-1-ium chloride is sourced from PubChem (CID 2775940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).