1-dodecyl-3-methylimidazol-3-ium

C16H31N2+ — CID 2734228

IUPAC1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C16H31N2/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/q+1
InChIKeyILQHIGIKULUQFQ-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.23
Rot. Bonds11

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

1-dodecyl-3-methylimidazol-3-ium (PubChem CID 2734228) has the molecular formula C16H31N2+ and a molecular weight of 251.44 g/mol. Its IUPAC name is 1-dodecyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-3-methylimidazol-3-ium
PubChem CID2734228
Molecular FormulaC16H31N2+
Molecular Weight251.44 g/mol
Exact Mass251.25
IUPAC Name1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C16H31N2/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/q+1
InChIKeyILQHIGIKULUQFQ-UHFFFAOYSA-N
XLogP4.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.23
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?
The IUPAC name of 1-dodecyl-3-methylimidazol-3-ium (CID 2734228) is 1-dodecyl-3-methylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-3-methylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-3-methylimidazol-3-ium is CCCCCCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-dodecyl-3-methylimidazol-3-ium?
The InChIKey is ILQHIGIKULUQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2/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/q+1.
What are the key properties of 1-dodecyl-3-methylimidazol-3-ium?
1-dodecyl-3-methylimidazol-3-ium has a molecular weight of 251.44 g/mol, XLogP of 4.23, 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 is sourced from PubChem (CID 2734228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).