2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride

C62H118Cl2N2O14 — CID 73389027

About 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride

2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride (PubChem CID 73389027) has the molecular formula C62H118Cl2N2O14 and a molecular weight of 1186.53 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
• PubChem CID: 73389027
• Molecular Formula: C62H118Cl2N2O14
• Molecular Weight: 1186.53 g/mol
• Exact Mass: 1184.80
• IUPAC Name: 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
• SMILES: CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)CCCCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-]
• InChI: InChI=1S/C62H118N2O14.2ClH/c1-9-11-31-41-57(77-61(71)51-63(5,6)45-49-73-53(3)65)55(67)39-33-25-19-13-15-21-27-35-43-59(69)75-47-37-29-23-17-18-24-30-38-48-76-60(70)44-36-28-22-16-14-20-26-34-40-56(68)58(42-32-12-10-2)78-62(72)52-64(7,8)46-50-74-54(4)66;;/h55-58,67-68H,9-52H2,1-8H3;2*1H/q+2;;/p-2
• InChIKey: UVFSZIBGVOCMQY-UHFFFAOYSA-L
• XLogP: 5.99
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 55
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.53
LogP ≤ 5	5.99
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

The IUPAC name of 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride (CID 73389027) is 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride.

What is the SMILES notation for 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

The canonical SMILES for 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride is CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)CCCCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-].

What is the InChIKey of 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

The InChIKey is UVFSZIBGVOCMQY-UHFFFAOYSA-L. The full InChI is InChI=1S/C62H118N2O14.2ClH/c1-9-11-31-41-57(77-61(71)51-63(5,6)45-49-73-53(3)65)55(67)39-33-25-19-13-15-21-27-35-43-59(69)75-47-37-29-23-17-18-24-30-38-48-76-60(70)44-36-28-22-16-14-20-26-34-40-56(68)58(42-32-12-10-2)78-62(72)52-64(7,8)46-50-74-54(4)66;;/h55-58,67-68H,9-52H2,1-8H3;2*1H/q+2;;/p-2.

What are the key properties of 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride has a molecular weight of 1186.53 g/mol, XLogP of 5.99, 55 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[18-[10-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadecanoyl]oxydecoxy]-7-hydroxy-18-oxooctadecan-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride is sourced from PubChem (CID 73389027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).