2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride

C54H99Cl2N2O14+ — CID 157442026

About 2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride

2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride (PubChem CID 157442026) has the molecular formula C54H99Cl2N2O14+ and a molecular weight of 1071.29 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride
• PubChem CID: 157442026
• Molecular Formula: C54H99Cl2N2O14+
• Molecular Weight: 1071.29 g/mol
• Exact Mass: 1069.65
• IUPAC Name: 2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride
• SMILES: CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.Cl.[Cl-]
• InChI: InChI=1S/C54H98N2O14.2ClH/c1-9-11-25-33-49(69-53(63)43-55(5,6)37-39-65-45(3)57)47(59)31-27-21-17-13-15-19-23-29-35-51(61)67-41-42-68-52(62)36-30-24-20-16-14-18-22-28-32-48(60)50(34-26-12-10-2)70-54(64)44-56(7,8)38-40-66-46(4)58;;/h21-22,27-28,47-50,59-60H,9-20,23-26,29-44H2,1-8H3;2*1H/q+2;;/p-1/b27-21-,28-22-
• InChIKey: KWVNHQOCESPFBL-AEOFRZJGSA-M
• XLogP: 5.84
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.29
LogP ≤ 5	5.84
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-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride?

The IUPAC name of 2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride (CID 157442026) is 2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride.

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

The canonical SMILES for 2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride is CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)OCCOC(=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-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride?

The InChIKey is KWVNHQOCESPFBL-AEOFRZJGSA-M. The full InChI is InChI=1S/C54H98N2O14.2ClH/c1-9-11-25-33-49(69-53(63)43-55(5,6)37-39-65-45(3)57)47(59)31-27-21-17-13-15-19-23-29-35-51(61)67-41-42-68-52(62)36-30-24-20-16-14-18-22-28-32-48(60)50(34-26-12-10-2)70-54(64)44-56(7,8)38-40-66-46(4)58;;/h21-22,27-28,47-50,59-60H,9-20,23-26,29-44H2,1-8H3;2*1H/q+2;;/p-1/b27-21-,28-22-;;.

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

2-acetyloxyethyl-[2-[(Z)-18-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride has a molecular weight of 1071.29 g/mol, XLogP of 5.84, 45 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-[2-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 157442026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).