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

C29H36NO5+ — CID 91015196

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

methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (PubChem CID 91015196) has the molecular formula C29H36NO5+ and a molecular weight of 478.61 g/mol. Its IUPAC name is methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
• PubChem CID: 91015196
• Molecular Formula: C29H36NO5+
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.26
• IUPAC Name: methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
• SMILES: CCCCOCCOc1ccc(C2=CC=C(C(=O)OC)CCC[N+]2(C=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C29H36NO5/c1-3-4-19-34-20-21-35-27-15-12-25(13-16-27)28-17-14-26(29(32)33-2)11-8-18-30(28,23-31)22-24-9-6-5-7-10-24/h5-7,9-10,12-17,23H,3-4,8,11,18-22H2,1-2H3/q+1
• InChIKey: IWJLFQCTMUUGTN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?

The IUPAC name of methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (CID 91015196) is methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.

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

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

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

The InChIKey is IWJLFQCTMUUGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36NO5/c1-3-4-19-34-20-21-35-27-15-12-25(13-16-27)28-17-14-26(29(32)33-2)11-8-18-30(28,23-31)22-24-9-6-5-7-10-24/h5-7,9-10,12-17,23H,3-4,8,11,18-22H2,1-2H3/q+1.

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

methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate has a molecular weight of 478.61 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate is sourced from PubChem (CID 91015196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).