1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide

C21H29BrN2O2 — CID 23724198

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.[Br-]
InChIInChI=1S/C21H28N2O2.BrH/c1-8-22-9-10-23(14-22)13-18(24)15-11-16(20(2,3)4)19(25)17(12-15)21(5,6)7;/h8-12,14H,1,13H2,2-7H3;1H
InChIKeyZGZHLVBBXNIGMS-UHFFFAOYSA-N
MW421.38 g/mol
LogP1.06
Rot. Bonds4

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (PubChem CID 23724198) has the molecular formula C21H29BrN2O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
PubChem CID23724198
Molecular FormulaC21H29BrN2O2
Molecular Weight421.38 g/mol
Exact Mass420.14
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.[Br-]
InChIInChI=1S/C21H28N2O2.BrH/c1-8-22-9-10-23(14-22)13-18(24)15-11-16(20(2,3)4)19(25)17(12-15)21(5,6)7;/h8-12,14H,1,13H2,2-7H3;1H
InChIKeyZGZHLVBBXNIGMS-UHFFFAOYSA-N
XLogP1.06
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide
CID 4233373
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-3-ium-3-yl)ethanone
CID 18432205
1-ethenyl-3-prop-2-enylimidazol-3-ium bromide
CID 87575978
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
CID 2187630
CID 153384878
CID 153384878

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (CID 23724198) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is C=Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.[Br-].
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The InChIKey is ZGZHLVBBXNIGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.BrH/c1-8-22-9-10-23(14-22)13-18(24)15-11-16(20(2,3)4)19(25)17(12-15)21(5,6)7;/h8-12,14H,1,13H2,2-7H3;1H.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide has a molecular weight of 421.38 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 23724198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).