1,2,3,4,5-pentamethylimidazol-1-ium acetate

C10H18N2O2 — CID 89154304

IUPAC1,2,3,4,5-pentamethylimidazol-1-ium acetate
SMILESCC(=O)[O-].Cc1c(C)[n+](C)c(C)n1C
InChIInChI=1S/C8H15N2.C2H4O2/c1-6-7(2)10(5)8(3)9(6)4;1-2(3)4/h1-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRIKUGQIIYKEHAR-UHFFFAOYSA-M
MW198.27 g/mol
LogP-0.47
Rot. Bonds

About 1,2,3,4,5-pentamethylimidazol-1-ium acetate

1,2,3,4,5-pentamethylimidazol-1-ium acetate (PubChem CID 89154304) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethylimidazol-1-ium acetate.

Molecular Properties

Compound Name1,2,3,4,5-pentamethylimidazol-1-ium acetate
PubChem CID89154304
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1,2,3,4,5-pentamethylimidazol-1-ium acetate
SMILESCC(=O)[O-].Cc1c(C)[n+](C)c(C)n1C
InChIInChI=1S/C8H15N2.C2H4O2/c1-6-7(2)10(5)8(3)9(6)4;1-2(3)4/h1-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRIKUGQIIYKEHAR-UHFFFAOYSA-M
XLogP-0.47
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethylimidazol-1-ium acetate?
The IUPAC name of 1,2,3,4,5-pentamethylimidazol-1-ium acetate (CID 89154304) is 1,2,3,4,5-pentamethylimidazol-1-ium acetate.
What is the SMILES notation for 1,2,3,4,5-pentamethylimidazol-1-ium acetate?
The canonical SMILES for 1,2,3,4,5-pentamethylimidazol-1-ium acetate is CC(=O)[O-].Cc1c(C)[n+](C)c(C)n1C.
What is the InChIKey of 1,2,3,4,5-pentamethylimidazol-1-ium acetate?
The InChIKey is RIKUGQIIYKEHAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C2H4O2/c1-6-7(2)10(5)8(3)9(6)4;1-2(3)4/h1-5H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1,2,3,4,5-pentamethylimidazol-1-ium acetate?
1,2,3,4,5-pentamethylimidazol-1-ium acetate has a molecular weight of 198.27 g/mol, XLogP of -0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethylimidazol-1-ium acetate is sourced from PubChem (CID 89154304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).