methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate

C34H40NO4+ — CID 91020411

About methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate

methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (PubChem CID 91020411) has the molecular formula C34H40NO4+ and a molecular weight of 526.70 g/mol. Its IUPAC name is methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
• PubChem CID: 91020411
• Molecular Formula: C34H40NO4+
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.30
• IUPAC Name: methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
• SMILES: CCCCOCCOc1ccc(C2=CC=C(C(=O)OC)CCC[N+]2(Cc2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C34H40NO4/c1-3-4-24-38-25-26-39-32-20-17-29(18-21-32)33-22-19-30(34(36)37-2)14-11-23-35(33,31-15-9-6-10-16-31)27-28-12-7-5-8-13-28/h5-10,12-13,15-22H,3-4,11,14,23-27H2,1-2H3/q+1
• InChIKey: OBOZRWCPDIGUOB-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?

The IUPAC name of methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (CID 91020411) is methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.

What is the SMILES notation for methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?

The canonical SMILES for methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate is CCCCOCCOc1ccc(C2=CC=C(C(=O)OC)CCC[N+]2(Cc2ccccc2)c2ccccc2)cc1.

What is the InChIKey of methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?

The InChIKey is OBOZRWCPDIGUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40NO4/c1-3-4-24-38-25-26-39-32-20-17-29(18-21-32)33-22-19-30(34(36)37-2)14-11-23-35(33,31-15-9-6-10-16-31)27-28-12-7-5-8-13-28/h5-10,12-13,15-22H,3-4,11,14,23-27H2,1-2H3/q+1.

What are the key properties of methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?

methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate has a molecular weight of 526.70 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate is sourced from PubChem (CID 91020411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).