4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide

C29H43BrN2O — CID 157210972

About 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide

4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide (PubChem CID 157210972) has the molecular formula C29H43BrN2O and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide.

Molecular Properties

• Compound Name: 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide
• PubChem CID: 157210972
• Molecular Formula: C29H43BrN2O
• Molecular Weight: 515.58 g/mol
• Exact Mass: 514.26
• IUPAC Name: 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide
• SMILES: Br.[H]/N=C1\[C@H](Cc2ccccc2)[C@@H](CCC)CN1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H42N2O.BrH/c1-8-12-22-19-31(27(30)23(22)15-20-13-10-9-11-14-20)18-21-16-24(28(2,3)4)26(32)25(17-21)29(5,6)7;/h9-11,13-14,16-17,22-23,30,32H,8,12,15,18-19H2,1-7H3;1H/b30-27+;/t22-,23+;/m0./s1
• InChIKey: GYBWVNFTJPJPQG-XAZXIUDDSA-N
• XLogP: 7.63
• TPSA: 47.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide?

The IUPAC name of 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide (CID 157210972) is 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide.

What is the SMILES notation for 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide?

The canonical SMILES for 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide is Br.[H]/N=C1\[C@H](Cc2ccccc2)[C@@H](CCC)CN1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide?

The InChIKey is GYBWVNFTJPJPQG-XAZXIUDDSA-N. The full InChI is InChI=1S/C29H42N2O.BrH/c1-8-12-22-19-31(27(30)23(22)15-20-13-10-9-11-14-20)18-21-16-24(28(2,3)4)26(32)25(17-21)29(5,6)7;/h9-11,13-14,16-17,22-23,30,32H,8,12,15,18-19H2,1-7H3;1H/b30-27+;/t22-,23+;/m0./s1.

What are the key properties of 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide?

4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide has a molecular weight of 515.58 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide is sourced from PubChem (CID 157210972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).