3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide

C27H33BrN4O2 — CID 87653549

IUPAC3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide
SMILESBr.[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C#N)n1Cc1ccccc1
InChIInChI=1S/C27H32N4O2.BrH/c1-26(2,3)21-12-19(13-22(24(21)33)27(4,5)6)23(32)17-30-16-20(14-28)31(25(30)29)15-18-10-8-7-9-11-18;/h7-13,16,29,33H,15,17H2,1-6H3;1H/b29-25-;
InChIKeyHWJNPXKDELIJHV-PKPTZPFZSA-N
MW525.49 g/mol
LogP5.45
Rot. Bonds5

About 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide

3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide (PubChem CID 87653549) has the molecular formula C27H33BrN4O2 and a molecular weight of 525.49 g/mol. Its IUPAC name is 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide.

Molecular Properties

Compound Name3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide
PubChem CID87653549
Molecular FormulaC27H33BrN4O2
Molecular Weight525.49 g/mol
Exact Mass524.18
IUPAC Name3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide
SMILESBr.[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C#N)n1Cc1ccccc1
InChIInChI=1S/C27H32N4O2.BrH/c1-26(2,3)21-12-19(13-22(24(21)33)27(4,5)6)23(32)17-30-16-20(14-28)31(25(30)29)15-18-10-8-7-9-11-18;/h7-13,16,29,33H,15,17H2,1-6H3;1H/b29-25-;
InChIKeyHWJNPXKDELIJHV-PKPTZPFZSA-N
XLogP5.45
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide?
The IUPAC name of 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide (CID 87653549) is 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide.
What is the SMILES notation for 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide?
The canonical SMILES for 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide is Br.[H]/N=c1/n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C#N)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide?
The InChIKey is HWJNPXKDELIJHV-PKPTZPFZSA-N. The full InChI is InChI=1S/C27H32N4O2.BrH/c1-26(2,3)21-12-19(13-22(24(21)33)27(4,5)6)23(32)17-30-16-20(14-28)31(25(30)29)15-18-10-8-7-9-11-18;/h7-13,16,29,33H,15,17H2,1-6H3;1H/b29-25-;.
What are the key properties of 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide?
3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide has a molecular weight of 525.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-iminoimidazole-4-carbonitrile;hydrobromide is sourced from PubChem (CID 87653549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).