2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

C27H42BrN3O2 — CID 87654136

IUPAC2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCC2CCCCC2)ccn1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H41N3O2.BrH/c1-26(2,3)21-16-20(17-22(24(21)32)27(4,5)6)23(31)18-30-15-14-29(25(30)28)13-12-19-10-8-7-9-11-19;/h14-17,19,28,32H,7-13,18H2,1-6H3;1H/b28-25+;
InChIKeyQZZXDYAQRPLEIC-KZAGWHOFSA-N
MW520.56 g/mol
LogP6.50
Rot. Bonds6

About 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 87654136) has the molecular formula C27H42BrN3O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
PubChem CID87654136
Molecular FormulaC27H42BrN3O2
Molecular Weight520.56 g/mol
Exact Mass519.25
IUPAC Name2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCC2CCCCC2)ccn1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H41N3O2.BrH/c1-26(2,3)21-16-20(17-22(24(21)32)27(4,5)6)23(31)18-30-15-14-29(25(30)28)13-12-19-10-8-7-9-11-19;/h14-17,19,28,32H,7-13,18H2,1-6H3;1H/b28-25+;
InChIKeyQZZXDYAQRPLEIC-KZAGWHOFSA-N
XLogP6.50
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 87654136) is 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CCC2CCCCC2)ccn1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The InChIKey is QZZXDYAQRPLEIC-KZAGWHOFSA-N. The full InChI is InChI=1S/C27H41N3O2.BrH/c1-26(2,3)21-16-20(17-22(24(21)32)27(4,5)6)23(31)18-30-15-14-29(25(30)28)13-12-19-10-8-7-9-11-19;/h14-17,19,28,32H,7-13,18H2,1-6H3;1H/b28-25+;.
What are the key properties of 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 520.56 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclohexylethyl)-2-iminoimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 87654136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).