8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide

C42H53N4O5S+ — CID 90739414

About 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide

8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide (PubChem CID 90739414) has the molecular formula C42H53N4O5S+ and a molecular weight of 725.98 g/mol. Its IUPAC name is 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide.

Molecular Properties

• Compound Name: 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide
• PubChem CID: 90739414
• Molecular Formula: C42H53N4O5S+
• Molecular Weight: 725.98 g/mol
• Exact Mass: 725.37
• IUPAC Name: 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide
• SMILES: CCCCOCCOc1ccc(C2=CC=C(C(=O)Nc3ccc(S(=O)(=O)Cc4cncn4CCC)cc3)CCC[N+]2(CCC)c2ccccc2)cc1
• InChI: InChI=1S/C42H52N4O5S/c1-4-7-28-50-29-30-51-39-20-15-34(16-21-39)41-24-17-35(12-11-27-46(41,26-6-3)38-13-9-8-10-14-38)42(47)44-36-18-22-40(23-19-36)52(48,49)32-37-31-43-33-45(37)25-5-2/h8-10,13-24,31,33H,4-7,11-12,25-30,32H2,1-3H3/p+1
• InChIKey: LBZQZZTVWIPDCJ-UHFFFAOYSA-O
• XLogP: 8.58
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.98
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide?

The IUPAC name of 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide (CID 90739414) is 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide.

What is the SMILES notation for 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide?

The canonical SMILES for 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide is CCCCOCCOc1ccc(C2=CC=C(C(=O)Nc3ccc(S(=O)(=O)Cc4cncn4CCC)cc3)CCC[N+]2(CCC)c2ccccc2)cc1.

What is the InChIKey of 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide?

The InChIKey is LBZQZZTVWIPDCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H52N4O5S/c1-4-7-28-50-29-30-51-39-20-15-34(16-21-39)41-24-17-35(12-11-27-46(41,26-6-3)38-13-9-8-10-14-38)42(47)44-36-18-22-40(23-19-36)52(48,49)32-37-31-43-33-45(37)25-5-2/h8-10,13-24,31,33H,4-7,11-12,25-30,32H2,1-3H3/p+1.

What are the key properties of 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide?

8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide has a molecular weight of 725.98 g/mol, XLogP of 8.58, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-azocin-1-ium-5-carboxamide is sourced from PubChem (CID 90739414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).