2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate

C46H86N2O6 — CID 171658666

About 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate

2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate (PubChem CID 171658666) has the molecular formula C46H86N2O6 and a molecular weight of 763.20 g/mol. Its IUPAC name is 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate.

Molecular Properties

• Compound Name: 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
• PubChem CID: 171658666
• Molecular Formula: C46H86N2O6
• Molecular Weight: 763.20 g/mol
• Exact Mass: 762.65
• IUPAC Name: 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCN1CCCC1)CCC(=O)OCCOC(=O)CCC(OCCCCCC)OCCCCCC
• InChI: InChI=1S/C46H86N2O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-34-48(38-30-37-47-35-26-27-36-47)39-33-45(50)52-43-42-51-44(49)31-32-46(53-40-28-11-8-5-2)54-41-29-12-9-6-3/h14-15,17-18,46H,4-13,16,19-43H2,1-3H3/b15-14-,18-17-
• InChIKey: NYSJADCFWUQORJ-NFYLBXPESA-N
• XLogP: 11.36
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.20
LogP ≤ 5	11.36
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-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The IUPAC name of 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate (CID 171658666) is 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate.

What is the SMILES notation for 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The canonical SMILES for 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCN1CCCC1)CCC(=O)OCCOC(=O)CCC(OCCCCCC)OCCCCCC.

What is the InChIKey of 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The InChIKey is NYSJADCFWUQORJ-NFYLBXPESA-N. The full InChI is InChI=1S/C46H86N2O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-34-48(38-30-37-47-35-26-27-36-47)39-33-45(50)52-43-42-51-44(49)31-32-46(53-40-28-11-8-5-2)54-41-29-12-9-6-3/h14-15,17-18,46H,4-13,16,19-43H2,1-3H3/b15-14-,18-17-.

What are the key properties of 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate has a molecular weight of 763.20 g/mol, XLogP of 11.36, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate is sourced from PubChem (CID 171658666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).