2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

C32H38BrN3O2 — CID 87858833

IUPAC2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(Cc2ccccc2)cc(-c2ccccc2)n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H37N3O2.BrH/c1-31(2,3)25-17-24(18-26(29(25)37)32(4,5)6)28(36)21-35-27(23-15-11-8-12-16-23)20-34(30(35)33)19-22-13-9-7-10-14-22;/h7-18,20,33,37H,19,21H2,1-6H3;1H/b33-30+;
InChIKeyHFEMKKNDUZFBHD-GIKWFPBXSA-N
MW576.58 g/mol
LogP7.25
Rot. Bonds6

About 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 87858833) has the molecular formula C32H38BrN3O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
PubChem CID87858833
Molecular FormulaC32H38BrN3O2
Molecular Weight576.58 g/mol
Exact Mass575.21
IUPAC Name2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(Cc2ccccc2)cc(-c2ccccc2)n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H37N3O2.BrH/c1-31(2,3)25-17-24(18-26(29(25)37)32(4,5)6)28(36)21-35-27(23-15-11-8-12-16-23)20-34(30(35)33)19-22-13-9-7-10-14-22;/h7-18,20,33,37H,19,21H2,1-6H3;1H/b33-30+;
InChIKeyHFEMKKNDUZFBHD-GIKWFPBXSA-N
XLogP7.25
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 87858833) is 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(Cc2ccccc2)cc(-c2ccccc2)n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The InChIKey is HFEMKKNDUZFBHD-GIKWFPBXSA-N. The full InChI is InChI=1S/C32H37N3O2.BrH/c1-31(2,3)25-17-24(18-26(29(25)37)32(4,5)6)28(36)21-35-27(23-15-11-8-12-16-23)20-34(30(35)33)19-22-13-9-7-10-14-22;/h7-18,20,33,37H,19,21H2,1-6H3;1H/b33-30+;.
What are the key properties of 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 576.58 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-imino-5-phenylimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 87858833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).