1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate

C13H20N2O6 — CID 175511784

IUPAC1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate
SMILESC/C(=C/C(=O)O)C(=O)O.CC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C5H6O4.C2H4O2/c1-3-8-5-4-7(2)6-8;1-3(5(8)9)2-4(6)7;1-2(3)4/h4-6H,3H2,1-2H3;2H,1H3,(H,6,7)(H,8,9);1H3,(H,3,4)/q+1;;/p-1/b;3-2-;
InChIKeyLLCZWWSBFWZFCU-PMOSZIESSA-M
MW300.31 g/mol
LogP-0.81
Rot. Bonds3

About 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate

1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate (PubChem CID 175511784) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate
PubChem CID175511784
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate
SMILESC/C(=C/C(=O)O)C(=O)O.CC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C5H6O4.C2H4O2/c1-3-8-5-4-7(2)6-8;1-3(5(8)9)2-4(6)7;1-2(3)4/h4-6H,3H2,1-2H3;2H,1H3,(H,6,7)(H,8,9);1H3,(H,3,4)/q+1;;/p-1/b;3-2-;
InChIKeyLLCZWWSBFWZFCU-PMOSZIESSA-M
XLogP-0.81
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
1-ethyl-3-methylimidazol-3-ium;phenyl carbonate
CID 139846060
CID 87529717
CID 87529717
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299363
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
acetyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 139449923

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate (CID 175511784) is 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate is C/C(=C/C(=O)O)C(=O)O.CC(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate?
The InChIKey is LLCZWWSBFWZFCU-PMOSZIESSA-M. The full InChI is InChI=1S/C6H11N2.C5H6O4.C2H4O2/c1-3-8-5-4-7(2)6-8;1-3(5(8)9)2-4(6)7;1-2(3)4/h4-6H,3H2,1-2H3;2H,1H3,(H,6,7)(H,8,9);1H3,(H,3,4)/q+1;;/p-1/b;3-2-;.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate?
1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate has a molecular weight of 300.31 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate is sourced from PubChem (CID 175511784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).