acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene

C58H76N2O9S — CID 144768326

About acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene

acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene (PubChem CID 144768326) has the molecular formula C58H76N2O9S and a molecular weight of 977.32 g/mol. Its IUPAC name is acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene.

Molecular Properties

• Compound Name: acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene
• PubChem CID: 144768326
• Molecular Formula: C58H76N2O9S
• Molecular Weight: 977.32 g/mol
• Exact Mass: 976.53
• IUPAC Name: acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene
• SMILES: CC1CCCN1C(=O)C(NC(=O)COCCOCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)C(C)(C)C.CC=O.CCc1ccc(C(CC(CC)CC)=C(C)C)cc1
• InChI: InChI=1S/C38H44N2O8S.C18H28.C2H4O/c1-24-6-5-17-40(24)37(45)36(38(2,3)4)39-32(43)23-47-19-18-46-20-21-48-29-14-9-25(10-15-29)34(44)33-30-16-13-28(42)22-31(30)49-35(33)26-7-11-27(41)12-8-26;1-6-15(7-2)13-18(14(4)5)17-11-9-16(8-3)10-12-17;1-2-3/h7-16,22,24,36,41-42H,5-6,17-21,23H2,1-4H3,(H,39,43);9-12,15H,6-8,13H2,1-5H3;2H,1H3
• InChIKey: SENWJBIJZIXXMF-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.32
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene?

The IUPAC name of acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene (CID 144768326) is acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene.

What is the SMILES notation for acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene?

The canonical SMILES for acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene is CC1CCCN1C(=O)C(NC(=O)COCCOCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)C(C)(C)C.CC=O.CCc1ccc(C(CC(CC)CC)=C(C)C)cc1.

What is the InChIKey of acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene?

The InChIKey is SENWJBIJZIXXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O8S.C18H28.C2H4O/c1-24-6-5-17-40(24)37(45)36(38(2,3)4)39-32(43)23-47-19-18-46-20-21-48-29-14-9-25(10-15-29)34(44)33-30-16-13-28(42)22-31(30)49-35(33)26-7-11-27(41)12-8-26;1-6-15(7-2)13-18(14(4)5)17-11-9-16(8-3)10-12-17;1-2-3/h7-16,22,24,36,41-42H,5-6,17-21,23H2,1-4H3,(H,39,43);9-12,15H,6-8,13H2,1-5H3;2H,1H3.

What are the key properties of acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene?

acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene has a molecular weight of 977.32 g/mol, XLogP of 12.24, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]acetamide;1-ethyl-4-(5-ethyl-2-methylhept-2-en-3-yl)benzene is sourced from PubChem (CID 144768326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).