1-methyl-3-octadecylimidazol-1-ium chloride

C22H43ClN2 — CID 2734233

IUPAC1-methyl-3-octadecylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C22H43N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;/h20-22H,3-19H2,1-2H3;1H/q+1;/p-1
InChIKeyLCXGSWXECDJESI-UHFFFAOYSA-M
MW371.05 g/mol
LogP3.58
Rot. Bonds17

About 1-methyl-3-octadecylimidazol-1-ium chloride

1-methyl-3-octadecylimidazol-1-ium chloride (PubChem CID 2734233) has the molecular formula C22H43ClN2 and a molecular weight of 371.05 g/mol. Its IUPAC name is 1-methyl-3-octadecylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-3-octadecylimidazol-1-ium chloride
PubChem CID2734233
Molecular FormulaC22H43ClN2
Molecular Weight371.05 g/mol
Exact Mass370.31
IUPAC Name1-methyl-3-octadecylimidazol-1-ium chloride
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C22H43N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;/h20-22H,3-19H2,1-2H3;1H/q+1;/p-1
InChIKeyLCXGSWXECDJESI-UHFFFAOYSA-M
XLogP3.58
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.05
LogP ≤ 53.58
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-methyl-3-octadecylimidazol-1-ium chloride?
The IUPAC name of 1-methyl-3-octadecylimidazol-1-ium chloride (CID 2734233) is 1-methyl-3-octadecylimidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-3-octadecylimidazol-1-ium chloride?
The canonical SMILES for 1-methyl-3-octadecylimidazol-1-ium chloride is CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-methyl-3-octadecylimidazol-1-ium chloride?
The InChIKey is LCXGSWXECDJESI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H43N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;/h20-22H,3-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-octadecylimidazol-1-ium chloride?
1-methyl-3-octadecylimidazol-1-ium chloride has a molecular weight of 371.05 g/mol, XLogP of 3.58, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octadecylimidazol-1-ium chloride is sourced from PubChem (CID 2734233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).