2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride

C60H110Cl2N2O14 — CID 73389198

About 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride

2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride (PubChem CID 73389198) has the molecular formula C60H110Cl2N2O14 and a molecular weight of 1154.45 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
• PubChem CID: 73389198
• Molecular Formula: C60H110Cl2N2O14
• Molecular Weight: 1154.45 g/mol
• Exact Mass: 1152.73
• IUPAC Name: 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
• SMILES: CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)OCCCCCCCCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-]
• InChI: InChI=1S/C60H110N2O14.2ClH/c1-9-11-29-39-55(75-59(69)49-61(5,6)43-47-71-51(3)63)53(65)37-31-23-17-13-15-19-25-33-41-57(67)73-45-35-27-21-22-28-36-46-74-58(68)42-34-26-20-16-14-18-24-32-38-54(66)56(40-30-12-10-2)76-60(70)50-62(7,8)44-48-72-52(4)64;;/h23-24,31-32,53-56,65-66H,9-22,25-30,33-50H2,1-8H3;2*1H/q+2;;/p-2/b31-23-,32-24-
• InChIKey: LYGQRDBYMVCMLA-QUONSZOUSA-L
• XLogP: 4.76
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 51
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.45
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

The IUPAC name of 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride (CID 73389198) is 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride.

What is the SMILES notation for 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

The canonical SMILES for 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride is CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)OCCCCCCCCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-].

What is the InChIKey of 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

The InChIKey is LYGQRDBYMVCMLA-QUONSZOUSA-L. The full InChI is InChI=1S/C60H110N2O14.2ClH/c1-9-11-29-39-55(75-59(69)49-61(5,6)43-47-71-51(3)63)53(65)37-31-23-17-13-15-19-25-33-41-57(67)73-45-35-27-21-22-28-36-46-74-58(68)42-34-26-20-16-14-18-24-32-38-54(66)56(40-30-12-10-2)76-60(70)50-62(7,8)44-48-72-52(4)64;;/h23-24,31-32,53-56,65-66H,9-22,25-30,33-50H2,1-8H3;2*1H/q+2;;/p-2/b31-23-,32-24-;;.

What are the key properties of 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride has a molecular weight of 1154.45 g/mol, XLogP of 4.76, 51 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride is sourced from PubChem (CID 73389198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).