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

C31H45BrN2O2 — CID 87652489

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

2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 87652489) has the molecular formula C31H45BrN2O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
• PubChem CID: 87652489
• Molecular Formula: C31H45BrN2O2
• Molecular Weight: 557.62 g/mol
• Exact Mass: 556.27
• IUPAC Name: 2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
• SMILES: Br.[H]/N=C1/C(Cc2ccccc2)C(CC)(CC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H44N2O2.BrH/c1-9-31(10-2)20-33(28(32)25(31)16-21-14-12-11-13-15-21)19-26(34)22-17-23(29(3,4)5)27(35)24(18-22)30(6,7)8;/h11-15,17-18,25,32,35H,9-10,16,19-20H2,1-8H3;1H/b32-28-
• InChIKey: FTCPGFVCGDIWSV-AYIPHYDFSA-N
• XLogP: 7.71
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	7.71
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 2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?

The IUPAC name of 2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 87652489) is 2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

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

The canonical SMILES for 2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.[H]/N=C1/C(Cc2ccccc2)C(CC)(CC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

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

The InChIKey is FTCPGFVCGDIWSV-AYIPHYDFSA-N. The full InChI is InChI=1S/C31H44N2O2.BrH/c1-9-31(10-2)20-33(28(32)25(31)16-21-14-12-11-13-15-21)19-26(34)22-17-23(29(3,4)5)27(35)24(18-22)30(6,7)8;/h11-15,17-18,25,32,35H,9-10,16,19-20H2,1-8H3;1H/b32-28-;.

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

2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 557.62 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 87652489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).