1-decyl-3-methylimidazol-3-ium

C14H27N2+ — CID 2734226

IUPAC1-decyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C14H27N2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16/h12-14H,3-11H2,1-2H3/q+1
InChIKeyLDVVBLGHGCHZBJ-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.45
Rot. Bonds9

About 1-decyl-3-methylimidazol-3-ium

1-decyl-3-methylimidazol-3-ium (PubChem CID 2734226) has the molecular formula C14H27N2+ and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-decyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-decyl-3-methylimidazol-3-ium
PubChem CID2734226
Molecular FormulaC14H27N2+
Molecular Weight223.38 g/mol
Exact Mass223.22
IUPAC Name1-decyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C14H27N2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16/h12-14H,3-11H2,1-2H3/q+1
InChIKeyLDVVBLGHGCHZBJ-UHFFFAOYSA-N
XLogP3.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.45
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-decyl-3-methylimidazol-3-ium?
The IUPAC name of 1-decyl-3-methylimidazol-3-ium (CID 2734226) is 1-decyl-3-methylimidazol-3-ium.
What is the SMILES notation for 1-decyl-3-methylimidazol-3-ium?
The canonical SMILES for 1-decyl-3-methylimidazol-3-ium is CCCCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-decyl-3-methylimidazol-3-ium?
The InChIKey is LDVVBLGHGCHZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16/h12-14H,3-11H2,1-2H3/q+1.
What are the key properties of 1-decyl-3-methylimidazol-3-ium?
1-decyl-3-methylimidazol-3-ium has a molecular weight of 223.38 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methylimidazol-3-ium is sourced from PubChem (CID 2734226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).