4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide

About 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide

4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide (PubChem CID 87652589) has the molecular formula C33H46BrN3O3 and a molecular weight of 612.65 g/mol. Its IUPAC name is 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide.

Molecular Properties

Compound Name	4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide
PubChem CID	87652589
Molecular Formula	C33H46BrN3O3
Molecular Weight	612.65 g/mol
Exact Mass	611.27
IUPAC Name	4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide
SMILES	Br.[H]/N=C1C(=C/c2ccc(C(=O)N(C)C)cc2)/C(CCC)CN/1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI	InChI=1S/C33H45N3O3.BrH/c1-10-11-23-19-36(30(34)25(23)16-21-12-14-22(15-13-21)31(39)35(8)9)20-28(37)24-17-26(32(2,3)4)29(38)27(18-24)33(5,6)7;/h12-18,23,34,38H,10-11,19-20H2,1-9H3;1H/b25-16+,34-30-;
InChIKey	XZJIOOVXIFHQPK-PZSKWHGDSA-N
XLogP	7.24
TPSA	84.70 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide?

The IUPAC name of 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide (CID 87652589) is 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide.

What is the SMILES notation for 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide?

The canonical SMILES for 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide is Br.[H]/N=C1C(=C/c2ccc(C(=O)N(C)C)cc2)/C(CCC)CN/1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide?

The InChIKey is XZJIOOVXIFHQPK-PZSKWHGDSA-N. The full InChI is InChI=1S/C33H45N3O3.BrH/c1-10-11-23-19-36(30(34)25(23)16-21-12-14-22(15-13-21)31(39)35(8)9)20-28(37)24-17-26(32(2,3)4)29(38)27(18-24)33(5,6)7;/h12-18,23,34,38H,10-11,19-20H2,1-9H3;1H/b25-16+,34-30-;.

What are the key properties of 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide?

4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide has a molecular weight of 612.65 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzamide;hydrobromide is sourced from PubChem (CID 87652589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).