2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium

C64H120N4O12+2 — CID 118351279

About 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium

2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium (PubChem CID 118351279) has the molecular formula C64H120N4O12+2 and a molecular weight of 1137.68 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
• PubChem CID: 118351279
• Molecular Formula: C64H120N4O12+2
• Molecular Weight: 1137.68 g/mol
• Exact Mass: 1136.89
• IUPAC Name: 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
• SMILES: CCCCCCCCCCCC(NC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=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/C64H118N4O12/c1-10-13-16-17-18-19-26-31-38-45-60(65-61(73)46-39-32-27-22-20-24-29-36-41-56(71)58(43-34-14-11-2)79-63(75)52-67(6,7)48-50-77-54(4)69)66-62(74)47-40-33-28-23-21-25-30-37-42-57(72)59(44-35-15-12-3)80-64(76)53-68(8,9)49-51-78-55(5)70/h29-30,36-37,56-60,71-72H,10-28,31-35,38-53H2,1-9H3/p+2
• InChIKey: XPVPOPQKKDPOJD-UHFFFAOYSA-P
• XLogP: 11.80
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 54
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.68
LogP ≤ 5	11.80
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-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The IUPAC name of 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium (CID 118351279) is 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The canonical SMILES for 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium is CCCCCCCCCCCC(NC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=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-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The InChIKey is XPVPOPQKKDPOJD-UHFFFAOYSA-P. The full InChI is InChI=1S/C64H118N4O12/c1-10-13-16-17-18-19-26-31-38-45-60(65-61(73)46-39-32-27-22-20-24-29-36-41-56(71)58(43-34-14-11-2)79-63(75)52-67(6,7)48-50-77-54(4)69)66-62(74)47-40-33-28-23-21-25-30-37-42-57(72)59(44-35-15-12-3)80-64(76)53-68(8,9)49-51-78-55(5)70/h29-30,36-37,56-60,71-72H,10-28,31-35,38-53H2,1-9H3/p+2.

What are the key properties of 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium has a molecular weight of 1137.68 g/mol, XLogP of 11.80, 54 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[18-[1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]dodecylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 118351279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).