2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride

C44H84ClNO6 — CID 85165737

About 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride

2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride (PubChem CID 85165737) has the molecular formula C44H84ClNO6 and a molecular weight of 758.61 g/mol. Its IUPAC name is 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride.

Molecular Properties

• Compound Name: 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride
• PubChem CID: 85165737
• Molecular Formula: C44H84ClNO6
• Molecular Weight: 758.61 g/mol
• Exact Mass: 757.60
• IUPAC Name: 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(CCO)CCO)OC(=O)CCCCCCCC=CCCCCCCCC.[Cl-]
• InChI: InChI=1S/C44H84NO6.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(48)50-41-42(40-45(3,36-38-46)37-39-47)51-44(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,42,46-47H,4-17,22-41H2,1-3H3;1H/q+1;/p-1
• InChIKey: BEPWKQFFRDIPJV-UHFFFAOYSA-M
• XLogP: 7.95
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.61
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride?

The IUPAC name of 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride (CID 85165737) is 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride.

What is the SMILES notation for 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride?

The canonical SMILES for 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride is CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(CCO)CCO)OC(=O)CCCCCCCC=CCCCCCCCC.[Cl-].

What is the InChIKey of 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride?

The InChIKey is BEPWKQFFRDIPJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H84NO6.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(48)50-41-42(40-45(3,36-38-46)37-39-47)51-44(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,42,46-47H,4-17,22-41H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride?

2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride has a molecular weight of 758.61 g/mol, XLogP of 7.95, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride is sourced from PubChem (CID 85165737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).