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

C20H27BrN2O4 — CID 11154882

IUPACethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide
SMILESCCOC(=O)CCCCCn1cc[n+](CC(=O)c2cccc(OC)c2)c1.[Br-]
InChIInChI=1S/C20H27N2O4.BrH/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;1H/q+1;/p-1
InChIKeyDBKINWHVWBJEJR-UHFFFAOYSA-M
MW439.35 g/mol
LogP-0.21
Rot. Bonds11

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

ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide (PubChem CID 11154882) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide.

Molecular Properties

Compound Nameethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide
PubChem CID11154882
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC Nameethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide
SMILESCCOC(=O)CCCCCn1cc[n+](CC(=O)c2cccc(OC)c2)c1.[Br-]
InChIInChI=1S/C20H27N2O4.BrH/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;1H/q+1;/p-1
InChIKeyDBKINWHVWBJEJR-UHFFFAOYSA-M
XLogP-0.21
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 5-0.21
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 bromide?
The IUPAC name of ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide (CID 11154882) is ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide.
What is the SMILES notation for ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide?
The canonical SMILES for ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide is CCOC(=O)CCCCCn1cc[n+](CC(=O)c2cccc(OC)c2)c1.[Br-].
What is the InChIKey of ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide?
The InChIKey is DBKINWHVWBJEJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N2O4.BrH/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;1H/q+1;/p-1.
What are the key properties of ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide?
ethyl 6-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate bromide has a molecular weight of 439.35 g/mol, XLogP of -0.21, 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 bromide is sourced from PubChem (CID 11154882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).