1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate

C13H22N2O6 — CID 175511750

IUPAC1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
SMILESCC(=O)[O-].CCn1cc[n+](C)c1.O=C(O)CCCC(=O)O
InChIInChI=1S/C6H11N2.C5H8O4.C2H4O2/c1-3-8-5-4-7(2)6-8;6-4(7)2-1-3-5(8)9;1-2(3)4/h4-6H,3H2,1-2H3;1-3H2,(H,6,7)(H,8,9);1H3,(H,3,4)/q+1;;/p-1
InChIKeyFPRDVCWEFYSMHJ-UHFFFAOYSA-M
MW302.33 g/mol
LogP-0.59
Rot. Bonds5

About 1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate

1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate (PubChem CID 175511750) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
PubChem CID175511750
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
SMILESCC(=O)[O-].CCn1cc[n+](C)c1.O=C(O)CCCC(=O)O
InChIInChI=1S/C6H11N2.C5H8O4.C2H4O2/c1-3-8-5-4-7(2)6-8;6-4(7)2-1-3-5(8)9;1-2(3)4/h4-6H,3H2,1-2H3;1-3H2,(H,6,7)(H,8,9);1H3,(H,3,4)/q+1;;/p-1
InChIKeyFPRDVCWEFYSMHJ-UHFFFAOYSA-M
XLogP-0.59
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate
CID 175511784
11-(3-methylimidazol-3-ium-1-yl)undecanoic acid
CID 50923049
acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate
CID 140595243
2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium
CID 175019180
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
CID 101204124
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299363

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate (CID 175511750) is 1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate is CC(=O)[O-].CCn1cc[n+](C)c1.O=C(O)CCCC(=O)O.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate?
The InChIKey is FPRDVCWEFYSMHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C5H8O4.C2H4O2/c1-3-8-5-4-7(2)6-8;6-4(7)2-1-3-5(8)9;1-2(3)4/h4-6H,3H2,1-2H3;1-3H2,(H,6,7)(H,8,9);1H3,(H,3,4)/q+1;;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate?
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate has a molecular weight of 302.33 g/mol, XLogP of -0.59, 5 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;pentanedioic acid;acetate is sourced from PubChem (CID 175511750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).