1-dodecyl-3-methylimidazol-3-ium chloride

C16H31ClN2 — CID 2734227

IUPAC1-dodecyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C16H31N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;/h14-16H,3-13H2,1-2H3;1H/q+1;/p-1
InChIKeyOPXNHKQUEXEWAM-UHFFFAOYSA-M
MW286.89 g/mol
LogP1.24
Rot. Bonds11

About 1-dodecyl-3-methylimidazol-3-ium chloride

1-dodecyl-3-methylimidazol-3-ium chloride (PubChem CID 2734227) has the molecular formula C16H31ClN2 and a molecular weight of 286.89 g/mol. Its IUPAC name is 1-dodecyl-3-methylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-dodecyl-3-methylimidazol-3-ium chloride
PubChem CID2734227
Molecular FormulaC16H31ClN2
Molecular Weight286.89 g/mol
Exact Mass286.22
IUPAC Name1-dodecyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C16H31N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;/h14-16H,3-13H2,1-2H3;1H/q+1;/p-1
InChIKeyOPXNHKQUEXEWAM-UHFFFAOYSA-M
XLogP1.24
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.89
LogP ≤ 51.24
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-dodecyl-3-methylimidazol-3-ium chloride?
The IUPAC name of 1-dodecyl-3-methylimidazol-3-ium chloride (CID 2734227) is 1-dodecyl-3-methylimidazol-3-ium chloride.
What is the SMILES notation for 1-dodecyl-3-methylimidazol-3-ium chloride?
The canonical SMILES for 1-dodecyl-3-methylimidazol-3-ium chloride is CCCCCCCCCCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-dodecyl-3-methylimidazol-3-ium chloride?
The InChIKey is OPXNHKQUEXEWAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;/h14-16H,3-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-3-methylimidazol-3-ium chloride?
1-dodecyl-3-methylimidazol-3-ium chloride has a molecular weight of 286.89 g/mol, XLogP of 1.24, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methylimidazol-3-ium chloride is sourced from PubChem (CID 2734227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).