2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium

C40H69N5O8P+ — CID 155616840

About 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium

2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 155616840) has the molecular formula C40H69N5O8P+ and a molecular weight of 778.99 g/mol. Its IUPAC name is 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 155616840
• Molecular Formula: C40H69N5O8P+
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.49
• IUPAC Name: 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium
• SMILES: C[N+](C)(C)CCOP(=O)(CC(CNCc1cccc(C(=O)O)n1)NCc1cccc(C(=O)O)n1)OCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C40H68N5O8P/c1-45(2,3)26-29-53-54(51,52-28-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27-46)33-36(42-32-35-23-21-25-38(44-35)40(49)50)31-41-30-34-22-20-24-37(43-34)39(47)48/h20-25,36,41-42,46H,4-19,26-33H2,1-3H3,(H-,47,48,49,50)/p+1
• InChIKey: SFLAOXLPNORNGY-UHFFFAOYSA-O
• XLogP: 7.29
• TPSA: 180.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium (CID 155616840) is 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(CC(CNCc1cccc(C(=O)O)n1)NCc1cccc(C(=O)O)n1)OCCCCCCCCCCCCCCCCCCO.

What is the InChIKey of 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SFLAOXLPNORNGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H68N5O8P/c1-45(2,3)26-29-53-54(51,52-28-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-27-46)33-36(42-32-35-23-21-25-38(44-35)40(49)50)31-41-30-34-22-20-24-37(43-34)39(47)48/h20-25,36,41-42,46H,4-19,26-33H2,1-3H3,(H-,47,48,49,50)/p+1.

What are the key properties of 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium?

2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 778.99 g/mol, XLogP of 7.29, 34 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-bis[(6-carboxy-2-pyridinyl)methylamino]propyl-(18-hydroxyoctadecoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 155616840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).