ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide

C18H23BrN2O3 — CID 160973705

IUPACethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc[n+](CC(=O)Cc2c(C)cccc2C)c1.[Br-]
InChIInChI=1S/C18H23N2O3.BrH/c1-4-23-18(22)12-20-9-8-19(13-20)11-16(21)10-17-14(2)6-5-7-15(17)3;/h5-9,13H,4,10-12H2,1-3H3;1H/q+1;/p-1
InChIKeyDMLZHWGDGWCGLJ-UHFFFAOYSA-M
MW395.30 g/mol
LogP-1.23
Rot. Bonds7

About ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide

ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide (PubChem CID 160973705) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
PubChem CID160973705
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Nameethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc[n+](CC(=O)Cc2c(C)cccc2C)c1.[Br-]
InChIInChI=1S/C18H23N2O3.BrH/c1-4-23-18(22)12-20-9-8-19(13-20)11-16(21)10-17-14(2)6-5-7-15(17)3;/h5-9,13H,4,10-12H2,1-3H3;1H/q+1;/p-1
InChIKeyDMLZHWGDGWCGLJ-UHFFFAOYSA-M
XLogP-1.23
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide
CID 176657599
ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate
CID 134631741
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
CID 159555879
ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
CID 11441629
ethyl 2-(2-methyl-6-propanoylphenyl)acetate
CID 134614867
1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
CID 158305612
amino 2-(3-propylimidazol-1-ium-1-yl)acetate
CID 123676796
1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide
CID 159964110
ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium
CID 159562779
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
ethyl 2-(3-aminopyrrol-1-yl)acetate
CID 133063255

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide (CID 160973705) is ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide is CCOC(=O)Cn1cc[n+](CC(=O)Cc2c(C)cccc2C)c1.[Br-].
What is the InChIKey of ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide?
The InChIKey is DMLZHWGDGWCGLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N2O3.BrH/c1-4-23-18(22)12-20-9-8-19(13-20)11-16(21)10-17-14(2)6-5-7-15(17)3;/h5-9,13H,4,10-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide?
ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide has a molecular weight of 395.30 g/mol, XLogP of -1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide is sourced from PubChem (CID 160973705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).