ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate

C20H27N2O4+ — CID 11154883

IUPACethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1cc[n+](CC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C20H27N2O4/c1-3-26-20(24)10-5-4-6-11-21-12-13-22(16-21)15-19(23)17-8-7-9-18(14-17)25-2/h7-9,12-14,16H,3-6,10-11,15H2,1-2H3/q+1
InChIKeyIFLALYCGIOIVJL-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.79
Rot. Bonds11

About ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate

ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate (PubChem CID 11154883) has the molecular formula C20H27N2O4+ and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
PubChem CID11154883
Molecular FormulaC20H27N2O4+
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nameethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1cc[n+](CC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C20H27N2O4/c1-3-26-20(24)10-5-4-6-11-21-12-13-22(16-21)15-19(23)17-8-7-9-18(14-17)25-2/h7-9,12-14,16H,3-6,10-11,15H2,1-2H3/q+1
InChIKeyIFLALYCGIOIVJL-UHFFFAOYSA-N
XLogP2.79
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
The IUPAC name of ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate (CID 11154883) is ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate is CCOC(=O)CCCCCn1cc[n+](CC(=O)c2cccc(OC)c2)c1.
What is the InChIKey of ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
The InChIKey is IFLALYCGIOIVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O4/c1-3-26-20(24)10-5-4-6-11-21-12-13-22(16-21)15-19(23)17-8-7-9-18(14-17)25-2/h7-9,12-14,16H,3-6,10-11,15H2,1-2H3/q+1.
What are the key properties of ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate has a molecular weight of 359.45 g/mol, XLogP of 2.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate is sourced from PubChem (CID 11154883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).