8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid

C42H56N4O6S2 — CID 172771439

About 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid

8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid (PubChem CID 172771439) has the molecular formula C42H56N4O6S2 and a molecular weight of 777.07 g/mol. Its IUPAC name is 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid
• PubChem CID: 172771439
• Molecular Formula: C42H56N4O6S2
• Molecular Weight: 777.07 g/mol
• Exact Mass: 776.36
• IUPAC Name: 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4cncn4CCC)cc2)CCCN3CC(C)C)cc1.CS(=O)(=O)O
• InChI: InChI=1S/C41H52N4O3S.CH4O3S/c1-5-7-22-47-23-24-48-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)49-29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)
• InChIKey: MZTZTKDQOGPPKQ-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.07
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid?

The IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid (CID 172771439) is 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid.

What is the SMILES notation for 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid?

The canonical SMILES for 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4cncn4CCC)cc2)CCCN3CC(C)C)cc1.CS(=O)(=O)O.

What is the InChIKey of 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid?

The InChIKey is MZTZTKDQOGPPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O3S.CH4O3S/c1-5-7-22-47-23-24-48-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)49-29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4).

What are the key properties of 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid?

8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid has a molecular weight of 777.07 g/mol, XLogP of 9.23, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid is sourced from PubChem (CID 172771439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).