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

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

methyl 5-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]thiophene-2-carboxylate;hydrobromide (PubChem CID 87651096) has the molecular formula C30H41BrN2O4S and a molecular weight of 605.64 g/mol. Its IUPAC name is methyl 5-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]thiophene-2-carboxylate;hydrobromide.

Molecular Properties

Compound Name	methyl 5-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]thiophene-2-carboxylate;hydrobromide
PubChem CID	87651096
Molecular Formula	C30H41BrN2O4S
Molecular Weight	605.64 g/mol
Exact Mass	604.20
IUPAC Name	methyl 5-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]thiophene-2-carboxylate;hydrobromide
SMILES	Br.[H]/N=C1C(=C/c2ccc(C(=O)OC)s2)/C(CCC)CN/1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI	InChI=1S/C30H40N2O4S.BrH/c1-9-10-18-16-32(27(31)21(18)15-20-11-12-25(37-20)28(35)36-8)17-24(33)19-13-22(29(2,3)4)26(34)23(14-19)30(5,6)7;/h11-15,18,31,34H,9-10,16-17H2,1-8H3;1H/b21-15+,31-27-;
InChIKey	JEIBXJDXGCLENW-OJVPOAEBSA-N
XLogP	7.39
TPSA	90.69 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl 5-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]thiophene-2-carboxylate;hydrobromide (CID 87651096) is methyl 5-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]thiophene-2-carboxylate;hydrobromide.

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

The canonical SMILES for methyl 5-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]thiophene-2-carboxylate;hydrobromide is Br.[H]/N=C1C(=C/c2ccc(C(=O)OC)s2)/C(CCC)CN/1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

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

The InChIKey is JEIBXJDXGCLENW-OJVPOAEBSA-N. The full InChI is InChI=1S/C30H40N2O4S.BrH/c1-9-10-18-16-32(27(31)21(18)15-20-11-12-25(37-20)28(35)36-8)17-24(33)19-13-22(29(2,3)4)26(34)23(14-19)30(5,6)7;/h11-15,18,31,34H,9-10,16-17H2,1-8H3;1H/b21-15+,31-27-;.

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

methyl 5-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]thiophene-2-carboxylate;hydrobromide has a molecular weight of 605.64 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(E)-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-ylidene]methyl]thiophene-2-carboxylate;hydrobromide is sourced from PubChem (CID 87651096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).