[4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium

C46H56N3O10+ — CID 144887905

About [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium

[4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium (PubChem CID 144887905) has the molecular formula C46H56N3O10+ and a molecular weight of 810.96 g/mol. Its IUPAC name is [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium.

Molecular Properties

• Compound Name: [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium
• PubChem CID: 144887905
• Molecular Formula: C46H56N3O10+
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.40
• IUPAC Name: [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium
• SMILES: O=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)[OH2+])cc3)cc2)c1
• InChI: InChI=1S/C46H55N3O10/c50-43(51)21-25-57-27-29-59-31-30-58-28-26-56-24-5-7-36-6-4-8-38(32-36)44(52)48-42-20-19-40(49-22-2-1-3-23-49)33-41(42)45(53)47-39-17-13-35(14-18-39)10-9-34-11-15-37(16-12-34)46(54)55/h4,6,8,11-20,32-33H,1-3,5,7,9-10,21-31H2,(H,47,53)(H,48,52)(H,50,51)(H,54,55)/p+1
• InChIKey: JSWQVKIAKVFPPH-UHFFFAOYSA-O
• XLogP: 6.31
• TPSA: 175.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium?

The IUPAC name of [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium (CID 144887905) is [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium.

What is the SMILES notation for [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium?

The canonical SMILES for [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium is O=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)[OH2+])cc3)cc2)c1.

What is the InChIKey of [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium?

The InChIKey is JSWQVKIAKVFPPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H55N3O10/c50-43(51)21-25-57-27-29-59-31-30-58-28-26-56-24-5-7-36-6-4-8-38(32-36)44(52)48-42-20-19-40(49-22-2-1-3-23-49)33-41(42)45(53)47-39-17-13-35(14-18-39)10-9-34-11-15-37(16-12-34)46(54)55/h4,6,8,11-20,32-33H,1-3,5,7,9-10,21-31H2,(H,47,53)(H,48,52)(H,50,51)(H,54,55)/p+1.

What are the key properties of [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium?

[4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium has a molecular weight of 810.96 g/mol, XLogP of 6.31, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium is sourced from PubChem (CID 144887905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).