2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride

C43H82Cl2N4O9 — CID 159008497

About 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride

2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride (PubChem CID 159008497) has the molecular formula C43H82Cl2N4O9 and a molecular weight of 870.05 g/mol. Its IUPAC name is 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride
• PubChem CID: 159008497
• Molecular Formula: C43H82Cl2N4O9
• Molecular Weight: 870.05 g/mol
• Exact Mass: 868.55
• IUPAC Name: 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride
• SMILES: CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)NCCCCCCCCCCNC(=O)[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-]
• InChI: InChI=1S/C43H80N4O9.2ClH/c1-8-9-22-28-40(56-42(52)36-46(4,5)32-34-54-37(2)48)39(50)27-23-18-14-10-11-15-19-24-29-41(51)44-30-25-20-16-12-13-17-21-26-31-45-43(53)47(6,7)33-35-55-38(3)49;;/h18,23,39-40,50H,8-17,19-22,24-36H2,1-7H3;2*1H/b23-18-
• InChIKey: NEZCYGZXMRRVFM-GWVWRDIQSA-N
• XLogP: 0.75
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	870.05
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride?

The IUPAC name of 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride (CID 159008497) is 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride.

What is the SMILES notation for 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride?

The canonical SMILES for 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride is CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)NCCCCCCCCCCNC(=O)[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-].

What is the InChIKey of 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride?

The InChIKey is NEZCYGZXMRRVFM-GWVWRDIQSA-N. The full InChI is InChI=1S/C43H80N4O9.2ClH/c1-8-9-22-28-40(56-42(52)36-46(4,5)32-34-54-37(2)48)39(50)27-23-18-14-10-11-15-19-24-29-41(51)44-30-25-20-16-12-13-17-21-26-31-45-43(53)47(6,7)33-35-55-38(3)49;;/h18,23,39-40,50H,8-17,19-22,24-36H2,1-7H3;2*1H/b23-18-;;.

What are the key properties of 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride?

2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride has a molecular weight of 870.05 g/mol, XLogP of 0.75, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[10-[[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]decylcarbamoyl]-dimethylazanium dichloride is sourced from PubChem (CID 159008497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).