bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate

C68H128N2O4 — CID 171586169

About bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate

bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate (PubChem CID 171586169) has the molecular formula C68H128N2O4 and a molecular weight of 1037.78 g/mol. Its IUPAC name is bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate.

Molecular Properties

• Compound Name: bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate
• PubChem CID: 171586169
• Molecular Formula: C68H128N2O4
• Molecular Weight: 1037.78 g/mol
• Exact Mass: 1036.99
• IUPAC Name: bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)CCOC(=O)CCC(=O)OCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCCCCCC
• InChI: InChI=1S/C68H128N2O4/c1-5-9-13-17-21-25-29-31-33-35-37-39-43-47-51-55-61-69(59-53-49-45-41-27-23-19-15-11-7-3)63-65-73-67(71)57-58-68(72)74-66-64-70(60-54-50-46-42-28-24-20-16-12-8-4)62-56-52-48-44-40-38-36-34-32-30-26-22-18-14-10-6-2/h21-22,25-26,31-34H,5-20,23-24,27-30,35-66H2,1-4H3/b25-21-,26-22-,33-31-,34-32-
• InChIKey: DFOYCHLXKGKKFX-CNAUCHKGSA-N
• XLogP: 20.93
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.78
LogP ≤ 5	20.93
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 bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate?

The IUPAC name of bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate (CID 171586169) is bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate.

What is the SMILES notation for bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate?

The canonical SMILES for bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)CCOC(=O)CCC(=O)OCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCCCCCC.

What is the InChIKey of bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate?

The InChIKey is DFOYCHLXKGKKFX-CNAUCHKGSA-N. The full InChI is InChI=1S/C68H128N2O4/c1-5-9-13-17-21-25-29-31-33-35-37-39-43-47-51-55-61-69(59-53-49-45-41-27-23-19-15-11-7-3)63-65-73-67(71)57-58-68(72)74-66-64-70(60-54-50-46-42-28-24-20-16-12-8-4)62-56-52-48-44-40-38-36-34-32-30-26-22-18-14-10-6-2/h21-22,25-26,31-34H,5-20,23-24,27-30,35-66H2,1-4H3/b25-21-,26-22-,33-31-,34-32-.

What are the key properties of bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate?

bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate has a molecular weight of 1037.78 g/mol, XLogP of 20.93, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate is sourced from PubChem (CID 171586169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).