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

C31H45BrN2O2 — CID 87652114

IUPAC2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.CCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/C)C1Cc1ccccc1
InChIInChI=1S/C31H44N2O2.BrH/c1-9-13-22-19-33(29(32-8)24(22)16-21-14-11-10-12-15-21)20-27(34)23-17-25(30(2,3)4)28(35)26(18-23)31(5,6)7;/h10-12,14-15,17-18,22,24,35H,9,13,16,19-20H2,1-8H3;1H/b32-29+;
InChIKeyJINQMUFMHRQJRB-GAIQWZQFSA-N
MW557.62 g/mol
LogP7.37
Rot. Bonds7

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

2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 87652114) has the molecular formula C31H45BrN2O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
PubChem CID87652114
Molecular FormulaC31H45BrN2O2
Molecular Weight557.62 g/mol
Exact Mass556.27
IUPAC Name2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.CCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/C)C1Cc1ccccc1
InChIInChI=1S/C31H44N2O2.BrH/c1-9-13-22-19-33(29(32-8)24(22)16-21-14-11-10-12-15-21)20-27(34)23-17-25(30(2,3)4)28(35)26(18-23)31(5,6)7;/h10-12,14-15,17-18,22,24,35H,9,13,16,19-20H2,1-8H3;1H/b32-29+;
InChIKeyJINQMUFMHRQJRB-GAIQWZQFSA-N
XLogP7.37
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 87652114) is 2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.CCCC1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=N/C)C1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The InChIKey is JINQMUFMHRQJRB-GAIQWZQFSA-N. The full InChI is InChI=1S/C31H44N2O2.BrH/c1-9-13-22-19-33(29(32-8)24(22)16-21-14-11-10-12-15-21)20-27(34)23-17-25(30(2,3)4)28(35)26(18-23)31(5,6)7;/h10-12,14-15,17-18,22,24,35H,9,13,16,19-20H2,1-8H3;1H/b32-29+;.
What are the key properties of 2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 557.62 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 87652114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).