1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide

C32H47BrN2O4 — CID 159859583

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide (PubChem CID 159859583) has the molecular formula C32H47BrN2O4 and a molecular weight of 603.64 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide
• PubChem CID: 159859583
• Molecular Formula: C32H47BrN2O4
• Molecular Weight: 603.64 g/mol
• Exact Mass: 602.27
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide
• SMILES: Br.[H]/N=C1/[C@H](c2ccc(OCCOC)cc2)[C@@H](CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H46N2O4.BrH/c1-9-10-22-19-34(30(33)28(22)21-11-13-24(14-12-21)38-16-15-37-8)20-27(35)23-17-25(31(2,3)4)29(36)26(18-23)32(5,6)7;/h11-14,17-18,22,28,33,36H,9-10,15-16,19-20H2,1-8H3;1H/b33-30-;/t22-,28+;/m0./s1
• InChIKey: LAZDPDWSRIBWHL-PUBIQANESA-N
• XLogP: 7.27
• TPSA: 82.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide (CID 159859583) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide.

What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide?

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide is Br.[H]/N=C1/[C@H](c2ccc(OCCOC)cc2)[C@@H](CCC)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-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide?

The InChIKey is LAZDPDWSRIBWHL-PUBIQANESA-N. The full InChI is InChI=1S/C32H46N2O4.BrH/c1-9-10-22-19-34(30(33)28(22)21-11-13-24(14-12-21)38-16-15-37-8)20-27(35)23-17-25(31(2,3)4)29(36)26(18-23)32(5,6)7;/h11-14,17-18,22,28,33,36H,9-10,15-16,19-20H2,1-8H3;1H/b33-30-;/t22-,28+;/m0./s1.

What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide?

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide has a molecular weight of 603.64 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 159859583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).