1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate

C16H26N4O4 — CID 173070153

IUPAC1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate
SMILESC=CCc1[nH]cc[n+]1C.CC(=O)[O-].CC(=O)[O-].Cn1cc[n+](C)c1
InChIInChI=1S/C7H10N2.C5H9N2.2C2H4O2/c1-3-4-7-8-5-6-9(7)2;1-6-3-4-7(2)5-6;2*1-2(3)4/h3,5-6H,1,4H2,2H3;3-5H,1-2H3;2*1H3,(H,3,4)/q;+1;;/p-1
InChIKeyMFSMMZHKBAXNQO-UHFFFAOYSA-M
MW338.41 g/mol
LogP-2.07
Rot. Bonds2

About 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate

1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate (PubChem CID 173070153) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate
PubChem CID173070153
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate
SMILESC=CCc1[nH]cc[n+]1C.CC(=O)[O-].CC(=O)[O-].Cn1cc[n+](C)c1
InChIInChI=1S/C7H10N2.C5H9N2.2C2H4O2/c1-3-4-7-8-5-6-9(7)2;1-6-3-4-7(2)5-6;2*1-2(3)4/h3,5-6H,1,4H2,2H3;3-5H,1-2H3;2*1H3,(H,3,4)/q;+1;;/p-1
InChIKeyMFSMMZHKBAXNQO-UHFFFAOYSA-M
XLogP-2.07
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 69091767
bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate
CID 160712231
bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
CID 87765148
1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate
CID 86715077
1,3-dimethylimidazol-1-ium;ethane
CID 90798185
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
CID 67113877
3-ethenyl-2-prop-2-enyl-1H-imidazol-3-ium
CID 66665707
1,3-dimethylimidazol-1-ium;dimethylphosphane
CID 158359102
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid
CID 161444150

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate?
The IUPAC name of 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate (CID 173070153) is 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate?
The canonical SMILES for 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate is C=CCc1[nH]cc[n+]1C.CC(=O)[O-].CC(=O)[O-].Cn1cc[n+](C)c1.
What is the InChIKey of 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate?
The InChIKey is MFSMMZHKBAXNQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N2.C5H9N2.2C2H4O2/c1-3-4-7-8-5-6-9(7)2;1-6-3-4-7(2)5-6;2*1-2(3)4/h3,5-6H,1,4H2,2H3;3-5H,1-2H3;2*1H3,(H,3,4)/q;+1;;/p-1.
What are the key properties of 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate?
1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate has a molecular weight of 338.41 g/mol, XLogP of -2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate is sourced from PubChem (CID 173070153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).