2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate

C15H28N2O2 — CID 67113877

IUPAC2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
SMILESCCCCCCCCC(=O)[O-].CCc1[nH]cc[n+]1C
InChIInChI=1S/C9H18O2.C6H10N2/c1-2-3-4-5-6-7-8-9(10)11;1-3-6-7-4-5-8(6)2/h2-8H2,1H3,(H,10,11);4-5H,3H2,1-2H3
InChIKeyZYRJVJDMQUZZDQ-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.89
Rot. Bonds8

About 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate

2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate (PubChem CID 67113877) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate.

Molecular Properties

Compound Name2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
PubChem CID67113877
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
SMILESCCCCCCCCC(=O)[O-].CCc1[nH]cc[n+]1C
InChIInChI=1S/C9H18O2.C6H10N2/c1-2-3-4-5-6-7-8-9(10)11;1-3-6-7-4-5-8(6)2/h2-8H2,1H3,(H,10,11);4-5H,3H2,1-2H3
InChIKeyZYRJVJDMQUZZDQ-UHFFFAOYSA-N
XLogP1.89
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(dodecanoate);neodymium(3+)
CID 15904715
neodymium(3+);tris(tetradecanoate)
CID 175189497
2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
CID 173418360
CID 173418360
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
calcium;hexadecanoate;octadecanoate
CID 22065418
decanoate;lanthanum(3+)
CID 21139452

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate?
The IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate (CID 67113877) is 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate.
What is the SMILES notation for 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate?
The canonical SMILES for 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate is CCCCCCCCC(=O)[O-].CCc1[nH]cc[n+]1C.
What is the InChIKey of 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate?
The InChIKey is ZYRJVJDMQUZZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C6H10N2/c1-2-3-4-5-6-7-8-9(10)11;1-3-6-7-4-5-8(6)2/h2-8H2,1H3,(H,10,11);4-5H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate?
2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate has a molecular weight of 268.40 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate is sourced from PubChem (CID 67113877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).