methyl carbonate;1,2,3-trimethylimidazol-1-ium

C8H14N2O3 — CID 23077197

IUPACmethyl carbonate;1,2,3-trimethylimidazol-1-ium
SMILESCOC(=O)[O-].Cc1n(C)cc[n+]1C
InChIInChI=1S/C6H11N2.C2H4O3/c1-6-7(2)4-5-8(6)3;1-5-2(3)4/h4-5H,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPHHNJCDHQMZYGC-UHFFFAOYSA-M
MW186.21 g/mol
LogP-0.87
Rot. Bonds

About methyl carbonate;1,2,3-trimethylimidazol-1-ium

methyl carbonate;1,2,3-trimethylimidazol-1-ium (PubChem CID 23077197) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl carbonate;1,2,3-trimethylimidazol-1-ium.

Molecular Properties

Compound Namemethyl carbonate;1,2,3-trimethylimidazol-1-ium
PubChem CID23077197
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namemethyl carbonate;1,2,3-trimethylimidazol-1-ium
SMILESCOC(=O)[O-].Cc1n(C)cc[n+]1C
InChIInChI=1S/C6H11N2.C2H4O3/c1-6-7(2)4-5-8(6)3;1-5-2(3)4/h4-5H,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPHHNJCDHQMZYGC-UHFFFAOYSA-M
XLogP-0.87
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl carbonate;1,2,3-trimethylimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl carbonate;1,2,3-trimethylimidazol-1-ium?
The IUPAC name of methyl carbonate;1,2,3-trimethylimidazol-1-ium (CID 23077197) is methyl carbonate;1,2,3-trimethylimidazol-1-ium.
What is the SMILES notation for methyl carbonate;1,2,3-trimethylimidazol-1-ium?
The canonical SMILES for methyl carbonate;1,2,3-trimethylimidazol-1-ium is COC(=O)[O-].Cc1n(C)cc[n+]1C.
What is the InChIKey of methyl carbonate;1,2,3-trimethylimidazol-1-ium?
The InChIKey is PHHNJCDHQMZYGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C2H4O3/c1-6-7(2)4-5-8(6)3;1-5-2(3)4/h4-5H,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of methyl carbonate;1,2,3-trimethylimidazol-1-ium?
methyl carbonate;1,2,3-trimethylimidazol-1-ium has a molecular weight of 186.21 g/mol, XLogP of -0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbonate;1,2,3-trimethylimidazol-1-ium is sourced from PubChem (CID 23077197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).