2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate

C48H93N3O8 — CID 172677391

About 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate

2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 172677391) has the molecular formula C48H93N3O8 and a molecular weight of 840.28 g/mol. Its IUPAC name is 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate
• PubChem CID: 172677391
• Molecular Formula: C48H93N3O8
• Molecular Weight: 840.28 g/mol
• Exact Mass: 839.70
• IUPAC Name: 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)NCCCN(CCO)CCO)CCOC(=O)C(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C48H93N3O8/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-28-32-46(54)57-42-37-51(39-44-59-48(56)49-33-29-34-50(35-40-52)36-41-53)38-43-58-47(55)45(30-26-12-9-6-3)31-27-24-14-11-8-5-2/h18-19,45,52-53H,4-17,20-44H2,1-3H3,(H,49,56)/b19-18-
• InChIKey: NKBLIRCFPYOMID-HNENSFHCSA-N
• XLogP: 10.15
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.28
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate?

The IUPAC name of 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate (CID 172677391) is 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate.

What is the SMILES notation for 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate?

The canonical SMILES for 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)NCCCN(CCO)CCO)CCOC(=O)C(CCCCCC)CCCCCCCC.

What is the InChIKey of 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate?

The InChIKey is NKBLIRCFPYOMID-HNENSFHCSA-N. The full InChI is InChI=1S/C48H93N3O8/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-25-28-32-46(54)57-42-37-51(39-44-59-48(56)49-33-29-34-50(35-40-52)36-41-53)38-43-58-47(55)45(30-26-12-9-6-3)31-27-24-14-11-8-5-2/h18-19,45,52-53H,4-17,20-44H2,1-3H3,(H,49,56)/b19-18-.

What are the key properties of 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate?

2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 840.28 g/mol, XLogP of 10.15, 45 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[bis(2-hydroxyethyl)amino]propylcarbamoyloxy]ethyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 172677391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).