2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate

C48H92N2O4 — CID 171658680

About 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate

2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate (PubChem CID 171658680) has the molecular formula C48H92N2O4 and a molecular weight of 761.27 g/mol. Its IUPAC name is 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate.

Molecular Properties

• Compound Name: 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate
• PubChem CID: 171658680
• Molecular Formula: C48H92N2O4
• Molecular Weight: 761.27 g/mol
• Exact Mass: 760.71
• IUPAC Name: 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCN(CC)CC)CCC(=O)OCCOC(=O)C(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C48H92N2O4/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-35-40-50(42-36-41-49(9-4)10-5)43-39-47(51)53-44-45-54-48(52)46(37-33-30-18-15-12-7-2)38-34-31-19-16-13-8-3/h20-21,23-24,46H,6-19,22,25-45H2,1-5H3/b21-20-,24-23-
• InChIKey: YIGABWDRRYXIBB-IFLFXUNCSA-N
• XLogP: 13.43
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.27
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate?

The IUPAC name of 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate (CID 171658680) is 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate.

What is the SMILES notation for 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate?

The canonical SMILES for 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCN(CC)CC)CCC(=O)OCCOC(=O)C(CCCCCCCC)CCCCCCCC.

What is the InChIKey of 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate?

The InChIKey is YIGABWDRRYXIBB-IFLFXUNCSA-N. The full InChI is InChI=1S/C48H92N2O4/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-35-40-50(42-36-41-49(9-4)10-5)43-39-47(51)53-44-45-54-48(52)46(37-33-30-18-15-12-7-2)38-34-31-19-16-13-8-3/h20-21,23-24,46H,6-19,22,25-45H2,1-5H3/b21-20-,24-23-.

What are the key properties of 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate?

2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate has a molecular weight of 761.27 g/mol, XLogP of 13.43, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate is sourced from PubChem (CID 171658680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).