ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide

C20H21BrN2O2 — CID 176657599

IUPACethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc[n+](Cc2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C20H21N2O2.BrH/c1-2-24-20(23)15-22-13-12-21(16-22)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;/h3-13,16H,2,14-15H2,1H3;1H/q+1;/p-1
InChIKeyPKYUMCAYUJVJKF-UHFFFAOYSA-M
MW401.30 g/mol
LogP0.06
Rot. Bonds6

About ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide

ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide (PubChem CID 176657599) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide
PubChem CID176657599
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Nameethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc[n+](Cc2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C20H21N2O2.BrH/c1-2-24-20(23)15-22-13-12-21(16-22)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;/h3-13,16H,2,14-15H2,1H3;1H/q+1;/p-1
InChIKeyPKYUMCAYUJVJKF-UHFFFAOYSA-M
XLogP0.06
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
CID 160973705
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-(methoxymethyl)imidazol-1-ium
CID 125115319
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
(4-phenylphenyl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8813224
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878
ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide
CID 10566034
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 2-[[2-(4-phenylphenyl)acetyl]amino]acetate
CID 163761967

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide (CID 176657599) is ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide is CCOC(=O)Cn1cc[n+](Cc2ccc(-c3ccccc3)cc2)c1.[Br-].
What is the InChIKey of ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide?
The InChIKey is PKYUMCAYUJVJKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2O2.BrH/c1-2-24-20(23)15-22-13-12-21(16-22)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;/h3-13,16H,2,14-15H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide?
ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide has a molecular weight of 401.30 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide is sourced from PubChem (CID 176657599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).