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

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide (PubChem CID 87651879) has the molecular formula C32H45BrN2O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name	1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide
PubChem CID	87651879
Molecular Formula	C32H45BrN2O4
Molecular Weight	601.63 g/mol
Exact Mass	600.26
IUPAC Name	1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide
SMILES	Br.[H]/N=C1C(=C\c2ccc(OC)cc2OC)/C(CCC)CN/1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI	InChI=1S/C32H44N2O4.BrH/c1-10-11-21-18-34(30(33)24(21)14-20-12-13-23(37-8)17-28(20)38-9)19-27(35)22-15-25(31(2,3)4)29(36)26(16-22)32(5,6)7;/h12-17,21,33,36H,10-11,18-19H2,1-9H3;1H/b24-14-,33-30-;
InChIKey	CZGPXPUBOILJBN-PBMYORORSA-N
XLogP	7.56
TPSA	82.85 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide (CID 87651879) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide.

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

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide is Br.[H]/N=C1C(=C\c2ccc(OC)cc2OC)/C(CCC)CN/1CC(=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-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide?

The InChIKey is CZGPXPUBOILJBN-PBMYORORSA-N. The full InChI is InChI=1S/C32H44N2O4.BrH/c1-10-11-21-18-34(30(33)24(21)14-20-12-13-23(37-8)17-28(20)38-9)19-27(35)22-15-25(31(2,3)4)29(36)26(16-22)32(5,6)7;/h12-17,21,33,36H,10-11,18-19H2,1-9H3;1H/b24-14-,33-30-;.

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide has a molecular weight of 601.63 g/mol, XLogP of 7.56, 8 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-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 87651879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).