ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate

C20H27N2O3+ — CID 11441629

IUPACethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1cc[n+](CC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H27N2O3/c1-3-25-20(24)7-5-4-6-12-21-13-14-22(16-21)15-19(23)18-10-8-17(2)9-11-18/h8-11,13-14,16H,3-7,12,15H2,1-2H3/q+1
InChIKeyUUUNSEOTODDXCR-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.09
Rot. Bonds10

About ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate

ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate (PubChem CID 11441629) has the molecular formula C20H27N2O3+ and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
PubChem CID11441629
Molecular FormulaC20H27N2O3+
Molecular Weight343.45 g/mol
Exact Mass343.20
IUPAC Nameethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1cc[n+](CC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H27N2O3/c1-3-25-20(24)7-5-4-6-12-21-13-14-22(16-21)15-19(23)18-10-8-17(2)9-11-18/h8-11,13-14,16H,3-7,12,15H2,1-2H3/q+1
InChIKeyUUUNSEOTODDXCR-UHFFFAOYSA-N
XLogP3.09
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
The IUPAC name of ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate (CID 11441629) is ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate is CCOC(=O)CCCCCn1cc[n+](CC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
The InChIKey is UUUNSEOTODDXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O3/c1-3-25-20(24)7-5-4-6-12-21-13-14-22(16-21)15-19(23)18-10-8-17(2)9-11-18/h8-11,13-14,16H,3-7,12,15H2,1-2H3/q+1.
What are the key properties of ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate has a molecular weight of 343.45 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate is sourced from PubChem (CID 11441629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).