2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium

C59H110N4O12+2 — CID 140839273

About 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium

2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium (PubChem CID 140839273) has the molecular formula C59H110N4O12+2 and a molecular weight of 1067.54 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium
• PubChem CID: 140839273
• Molecular Formula: C59H110N4O12+2
• Molecular Weight: 1067.54 g/mol
• Exact Mass: 1066.81
• IUPAC Name: 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium
• SMILES: CCCCCCCCCCCC(NC(=O)CCCCCCCC=CCC(O)COC(=O)C[N+](C)(C)CCOC(C)=O)NC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O
• InChI: InChI=1S/C59H108N4O12/c1-9-11-13-14-15-16-23-28-34-40-55(60-56(68)41-35-29-24-19-17-21-26-32-37-52(66)49-74-58(70)47-62(5,6)43-45-72-50(3)64)61-57(69)42-36-30-25-20-18-22-27-33-38-53(67)54(39-31-12-10-2)75-59(71)48-63(7,8)44-46-73-51(4)65/h26-27,32-33,52-55,66-67H,9-25,28-31,34-49H2,1-8H3/p+2
• InChIKey: YGLIYONJKYCVSH-UHFFFAOYSA-P
• XLogP: 9.86
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 50
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.54
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium?

The IUPAC name of 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium (CID 140839273) is 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium?

The canonical SMILES for 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium is CCCCCCCCCCCC(NC(=O)CCCCCCCC=CCC(O)COC(=O)C[N+](C)(C)CCOC(C)=O)NC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.

What is the InChIKey of 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium?

The InChIKey is YGLIYONJKYCVSH-UHFFFAOYSA-P. The full InChI is InChI=1S/C59H108N4O12/c1-9-11-13-14-15-16-23-28-34-40-55(60-56(68)41-35-29-24-19-17-21-26-32-37-52(66)49-74-58(70)47-62(5,6)43-45-72-50(3)64)61-57(69)42-36-30-25-20-18-22-27-33-38-53(67)54(39-31-12-10-2)75-59(71)48-63(7,8)44-46-73-51(4)65/h26-27,32-33,52-55,66-67H,9-25,28-31,34-49H2,1-8H3/p+2.

What are the key properties of 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium?

2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium has a molecular weight of 1067.54 g/mol, XLogP of 9.86, 50 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[13-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-2-hydroxy-13-oxotridec-4-enoxy]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 140839273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).