2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate

C45H84N2O3 — CID 176648446

About 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate

2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate (PubChem CID 176648446) has the molecular formula C45H84N2O3 and a molecular weight of 701.18 g/mol. Its IUPAC name is 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate
• PubChem CID: 176648446
• Molecular Formula: C45H84N2O3
• Molecular Weight: 701.18 g/mol
• Exact Mass: 700.65
• IUPAC Name: 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCOCCOC(=O)CCN(C)C
• InChI: InChI=1S/C45H84N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47(41-42-49-43-44-50-45(48)37-40-46(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-44H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: VKSGIHLPBJVTQP-KWXKLSQISA-N
• XLogP: 12.43
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.18
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate?

The IUPAC name of 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate (CID 176648446) is 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate.

What is the SMILES notation for 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate?

The canonical SMILES for 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCOCCOC(=O)CCN(C)C.

What is the InChIKey of 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate?

The InChIKey is VKSGIHLPBJVTQP-KWXKLSQISA-N. The full InChI is InChI=1S/C45H84N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47(41-42-49-43-44-50-45(48)37-40-46(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-44H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate?

2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate has a molecular weight of 701.18 g/mol, XLogP of 12.43, 39 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 176648446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).