1-hexadecyl-3-methylimidazol-3-ium

C20H39N2+ — CID 2734232

IUPAC1-hexadecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C20H39N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22/h18-20H,3-17H2,1-2H3/q+1
InChIKeyDCLKMMFVIGOXQN-UHFFFAOYSA-N
MW307.55 g/mol
LogP5.79
Rot. Bonds15

About 1-hexadecyl-3-methylimidazol-3-ium

1-hexadecyl-3-methylimidazol-3-ium (PubChem CID 2734232) has the molecular formula C20H39N2+ and a molecular weight of 307.55 g/mol. Its IUPAC name is 1-hexadecyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-hexadecyl-3-methylimidazol-3-ium
PubChem CID2734232
Molecular FormulaC20H39N2+
Molecular Weight307.55 g/mol
Exact Mass307.31
IUPAC Name1-hexadecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C20H39N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22/h18-20H,3-17H2,1-2H3/q+1
InChIKeyDCLKMMFVIGOXQN-UHFFFAOYSA-N
XLogP5.79
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.79
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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Related Compounds

Butylimidazole
CID 61347
1-Hexadecyl-3-methylimidazolium Chloride
CID 2734231
1-Decyl-3-methylimidazolium Bromide
CID 22078297
1-Methyl-3-octylimidazolium hexafluorophosphate
CID 2734243
1-Octyl-3-methylimidazolium chloride
CID 2734223
1-Pentyl-1H-imidazole
CID 529334
1-Butyl-3-methylimidazolium chloride
CID 2734161
1,3-Didecyl-2-methyl-1H-imidazolium chloride
CID 2775940
1-Dodecylimidazole
CID 78002
1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride
CID 2734227
1-Methyl-3-octylimidazolium tetrafluoroborate
CID 11460221
1-Methyl-3-octadecylimidazolium hexafluorophosphate
CID 24944555

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-methylimidazol-3-ium?
The IUPAC name of 1-hexadecyl-3-methylimidazol-3-ium (CID 2734232) is 1-hexadecyl-3-methylimidazol-3-ium.
What is the SMILES notation for 1-hexadecyl-3-methylimidazol-3-ium?
The canonical SMILES for 1-hexadecyl-3-methylimidazol-3-ium is CCCCCCCCCCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-hexadecyl-3-methylimidazol-3-ium?
The InChIKey is DCLKMMFVIGOXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22/h18-20H,3-17H2,1-2H3/q+1.
What are the key properties of 1-hexadecyl-3-methylimidazol-3-ium?
1-hexadecyl-3-methylimidazol-3-ium has a molecular weight of 307.55 g/mol, XLogP of 5.79, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-methylimidazol-3-ium is sourced from PubChem (CID 2734232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).