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

C26H35BrN2O2 — CID 87653072

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide (PubChem CID 87653072) has the molecular formula C26H35BrN2O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide
• PubChem CID: 87653072
• Molecular Formula: C26H35BrN2O2
• Molecular Weight: 487.48 g/mol
• Exact Mass: 486.19
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide
• SMILES: Br.[H]/N=C1\CC(c2ccccc2)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C26H34N2O2.BrH/c1-25(2,3)20-12-18(13-21(24(20)30)26(4,5)6)22(29)16-28-15-19(14-23(28)27)17-10-8-7-9-11-17;/h7-13,19,27,30H,14-16H2,1-6H3;1H/b27-23+
• InChIKey: ZCSPTVNVTURXCH-VZXOMLSWSA-N
• XLogP: 6.21
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide (CID 87653072) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide.

What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide?

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide is Br.[H]/N=C1\CC(c2ccccc2)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide?

The InChIKey is ZCSPTVNVTURXCH-VZXOMLSWSA-N. The full InChI is InChI=1S/C26H34N2O2.BrH/c1-25(2,3)20-12-18(13-21(24(20)30)26(4,5)6)22(29)16-28-15-19(14-23(28)27)17-10-8-7-9-11-17;/h7-13,19,27,30H,14-16H2,1-6H3;1H/b27-23+;.

What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide?

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide has a molecular weight of 487.48 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 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-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 87653072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).