2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate

C44H84N2O6 — CID 171658871

About 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate

2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate (PubChem CID 171658871) has the molecular formula C44H84N2O6 and a molecular weight of 737.16 g/mol. Its IUPAC name is 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate.

Molecular Properties

• Compound Name: 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
• PubChem CID: 171658871
• Molecular Formula: C44H84N2O6
• Molecular Weight: 737.16 g/mol
• Exact Mass: 736.63
• IUPAC Name: 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCN(C)C)CCC(=O)OCCOC(=O)CCC(OCCCCCC)OCCCCCC
• InChI: InChI=1S/C44H84N2O6/c1-6-9-12-15-16-17-18-19-20-21-22-23-24-25-26-27-35-46(36-30-34-45(4)5)37-33-43(48)50-41-40-49-42(47)31-32-44(51-38-28-13-10-7-2)52-39-29-14-11-8-3/h16-17,19-20,44H,6-15,18,21-41H2,1-5H3/b17-16-,20-19-
• InChIKey: BOOXCARQIMJNFY-LTXDKZCQSA-N
• XLogP: 10.83
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.16
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The IUPAC name of 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate (CID 171658871) is 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate.

What is the SMILES notation for 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The canonical SMILES for 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCN(C)C)CCC(=O)OCCOC(=O)CCC(OCCCCCC)OCCCCCC.

What is the InChIKey of 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The InChIKey is BOOXCARQIMJNFY-LTXDKZCQSA-N. The full InChI is InChI=1S/C44H84N2O6/c1-6-9-12-15-16-17-18-19-20-21-22-23-24-25-26-27-35-46(36-30-34-45(4)5)37-33-43(48)50-41-40-49-42(47)31-32-44(51-38-28-13-10-7-2)52-39-29-14-11-8-3/h16-17,19-20,44H,6-15,18,21-41H2,1-5H3/b17-16-,20-19-.

What are the key properties of 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate has a molecular weight of 737.16 g/mol, XLogP of 10.83, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate is sourced from PubChem (CID 171658871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).