2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride

C42H84ClNO3 — CID 139892563

About 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride

2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride (PubChem CID 139892563) has the molecular formula C42H84ClNO3 and a molecular weight of 686.59 g/mol. Its IUPAC name is 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride.

Molecular Properties

• Compound Name: 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride
• PubChem CID: 139892563
• Molecular Formula: C42H84ClNO3
• Molecular Weight: 686.59 g/mol
• Exact Mass: 685.61
• IUPAC Name: 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC[NH+](CCO)CCOCCCCCCCC/C=C\CCCCCCCC.[Cl-]
• InChI: InChI=1S/C42H83NO3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-41-36-43(35-38-44)37-42-46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,44H,3-16,21-42H2,1-2H3;1H/b19-17-,20-18-
• InChIKey: TVMVDKODEIZPPM-AWLASTDMSA-N
• XLogP: 7.98
• TPSA: 43.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 40
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.59
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
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 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride?

The IUPAC name of 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride (CID 139892563) is 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride.

What is the SMILES notation for 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride?

The canonical SMILES for 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCCOCC[NH+](CCO)CCOCCCCCCCC/C=C\CCCCCCCC.[Cl-].

What is the InChIKey of 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride?

The InChIKey is TVMVDKODEIZPPM-AWLASTDMSA-N. The full InChI is InChI=1S/C42H83NO3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-41-36-43(35-38-44)37-42-46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,44H,3-16,21-42H2,1-2H3;1H/b19-17-,20-18-;.

What are the key properties of 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride?

2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride has a molecular weight of 686.59 g/mol, XLogP of 7.98, 40 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium chloride is sourced from PubChem (CID 139892563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).