1-dodecyl-3-methylimidazol-3-ium acetate

C18H34N2O2 — CID 87484788

IUPAC1-dodecyl-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C16H31N2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-2(3)4/h14-16H,3-13H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyULYLNWCVSOMRND-UHFFFAOYSA-M
MW310.48 g/mol
LogP2.99
Rot. Bonds11

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

1-dodecyl-3-methylimidazol-3-ium acetate (PubChem CID 87484788) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-dodecyl-3-methylimidazol-3-ium acetate.

Molecular Properties

Compound Name1-dodecyl-3-methylimidazol-3-ium acetate
PubChem CID87484788
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name1-dodecyl-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C16H31N2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-2(3)4/h14-16H,3-13H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyULYLNWCVSOMRND-UHFFFAOYSA-M
XLogP2.99
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-Hexadecyl-3-methylimidazolium Chloride
CID 2734231
1-Decyl-3-methylimidazolium Bromide
CID 22078297
1-Octyl-3-methylimidazolium chloride
CID 2734223
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-octadecylimidazolium hexafluorophosphate
CID 24944555
1-Decyl-3-methylimidazolium chloride
CID 2734225
1-Ethyl-3-methylimidazolium acetate
CID 11658353
1H-Imidazole-1-octanoic acid
CID 125737
1-nonyl-1H-imidazole
CID 193906
1H-Imidazole, 1-hexyl-
CID 3015660

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-methylimidazol-3-ium acetate?
The IUPAC name of 1-dodecyl-3-methylimidazol-3-ium acetate (CID 87484788) is 1-dodecyl-3-methylimidazol-3-ium acetate.
What is the SMILES notation for 1-dodecyl-3-methylimidazol-3-ium acetate?
The canonical SMILES for 1-dodecyl-3-methylimidazol-3-ium acetate is CC(=O)[O-].CCCCCCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-dodecyl-3-methylimidazol-3-ium acetate?
The InChIKey is ULYLNWCVSOMRND-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31N2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-2(3)4/h14-16H,3-13H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-dodecyl-3-methylimidazol-3-ium acetate?
1-dodecyl-3-methylimidazol-3-ium acetate has a molecular weight of 310.48 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methylimidazol-3-ium acetate is sourced from PubChem (CID 87484788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).