6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate

C12H20N2O3 — CID 166449992

IUPAC6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate
SMILESCOCCn1cc[n+](CCCCCC(=O)[O-])c1
InChIInChI=1S/C12H20N2O3/c1-17-10-9-14-8-7-13(11-14)6-4-2-3-5-12(15)16/h7-8,11H,2-6,9-10H2,1H3
InChIKeyVKIGIKVZRWHMGG-UHFFFAOYSA-N
MW240.30 g/mol
LogP-0.27
Rot. Bonds9

About 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate

6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate (PubChem CID 166449992) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate.

Molecular Properties

Compound Name6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate
PubChem CID166449992
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate
SMILESCOCCn1cc[n+](CCCCCC(=O)[O-])c1
InChIInChI=1S/C12H20N2O3/c1-17-10-9-14-8-7-13(11-14)6-4-2-3-5-12(15)16/h7-8,11H,2-6,9-10H2,1H3
InChIKeyVKIGIKVZRWHMGG-UHFFFAOYSA-N
XLogP-0.27
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1H-Imidazole-1-octanoic acid
CID 125737
8-Imidazol-1-yloctanoic acid hydrochloride
CID 12870425
Ethyl 1H-imidazole-1-butanoate
CID 3055389
7-Imidazol-1-ylheptanoic acid;hydrochloride
CID 12870526
10-(1H-imidazol-1-yl)decanoic acid
CID 12803316
12-(1H-imidazol-1-yl)dodecanoic acid
CID 12803318
6-Imidazol-1-ylhexanoic acid;hydrochloride
CID 45264028
2-Imidazol-1-ylbutyl acetate
CID 44410441
1-((Dodecanoyloxy)methyl)-3-methyl-1H-imidazol-3-ium chloride
CID 43638
1H-Imidazole-1-heptanoic acid, methyl ester
CID 3050286
Imidazole-1-butyric acid, 2-methyl-, ethyl ester
CID 3066545
1H-Imidazolium, 3-ethyl-1-methyl-, octanoate (1:1)
CID 87273581

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate?
The IUPAC name of 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate (CID 166449992) is 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate.
What is the SMILES notation for 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate?
The canonical SMILES for 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate is COCCn1cc[n+](CCCCCC(=O)[O-])c1.
What is the InChIKey of 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate?
The InChIKey is VKIGIKVZRWHMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-17-10-9-14-8-7-13(11-14)6-4-2-3-5-12(15)16/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate?
6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate has a molecular weight of 240.30 g/mol, XLogP of -0.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]hexanoate is sourced from PubChem (CID 166449992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).