1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide

C31H43BrN2O3 — CID 87651774

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide (PubChem CID 87651774) has the molecular formula C31H43BrN2O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide
• PubChem CID: 87651774
• Molecular Formula: C31H43BrN2O3
• Molecular Weight: 571.60 g/mol
• Exact Mass: 570.25
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide
• SMILES: Br.[H]/N=C1\C(=Cc2cccc(OC)c2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H42N2O3.BrH/c1-9-11-21-18-33(29(32)24(21)15-20-12-10-13-23(14-20)36-8)19-27(34)22-16-25(30(2,3)4)28(35)26(17-22)31(5,6)7;/h10,12-17,21,32,35H,9,11,18-19H2,1-8H3;1H/b24-15?,32-29+
• InChIKey: GZNXURNZKONLSE-YHSVBVIYSA-N
• XLogP: 7.55
• TPSA: 73.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide (CID 87651774) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide.

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

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide is Br.[H]/N=C1\C(=Cc2cccc(OC)c2)C(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-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide?

The InChIKey is GZNXURNZKONLSE-YHSVBVIYSA-N. The full InChI is InChI=1S/C31H42N2O3.BrH/c1-9-11-21-18-33(29(32)24(21)15-20-12-10-13-23(14-20)36-8)19-27(34)22-16-25(30(2,3)4)28(35)26(17-22)31(5,6)7;/h10,12-17,21,32,35H,9,11,18-19H2,1-8H3;1H/b24-15?,32-29+;.

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide has a molecular weight of 571.60 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(3-methoxyphenyl)methylidene]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 87651774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).