[(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate

C44H81NO3 — CID 121330750

About [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate

[(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate (PubChem CID 121330750) has the molecular formula C44H81NO3 and a molecular weight of 672.14 g/mol. Its IUPAC name is [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate
• PubChem CID: 121330750
• Molecular Formula: C44H81NO3
• Molecular Weight: 672.14 g/mol
• Exact Mass: 671.62
• IUPAC Name: [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(COC(=O)O)C(CCCCCCC/C=C\C/C=C\CCCCC)CCCN(C)C
• InChI: InChI=1S/C44H81NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(41-48-44(46)47)42(39-36-40-45(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43H,5-12,17-18,23-41H2,1-4H3,(H,46,47)/b15-13-,16-14-,21-19-,22-20-
• InChIKey: KOPZATQBFFOEOJ-KWXKLSQISA-N
• XLogP: 14.27
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.14
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate?

The IUPAC name of [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate (CID 121330750) is [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate.

What is the SMILES notation for [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate?

The canonical SMILES for [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate is CCCCC/C=C\C/C=C\CCCCCCCCC(COC(=O)O)C(CCCCCCC/C=C\C/C=C\CCCCC)CCCN(C)C.

What is the InChIKey of [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate?

The InChIKey is KOPZATQBFFOEOJ-KWXKLSQISA-N. The full InChI is InChI=1S/C44H81NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(41-48-44(46)47)42(39-36-40-45(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43H,5-12,17-18,23-41H2,1-4H3,(H,46,47)/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate?

[(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate has a molecular weight of 672.14 g/mol, XLogP of 14.27, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate is sourced from PubChem (CID 121330750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).