2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium

C64H112N4O12+2 — CID 163705433

About 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium

2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium (PubChem CID 163705433) has the molecular formula C64H112N4O12+2 and a molecular weight of 1129.62 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium
• PubChem CID: 163705433
• Molecular Formula: C64H112N4O12+2
• Molecular Weight: 1129.62 g/mol
• Exact Mass: 1128.83
• IUPAC Name: 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium
• SMILES: C/C=C/C=C/C=C/C=C/C(NC(=O)CCCCCCCC=CCC(O)C(CCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O)NC(=O)CCCCCCCC=CCC(O)C(CCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O
• InChI: InChI=1S/C64H110N4O12/c1-10-13-16-19-24-31-38-45-60(65-61(73)46-39-32-27-22-20-25-29-34-41-56(71)58(43-36-17-14-11-2)79-63(75)52-67(6,7)48-50-77-54(4)69)66-62(74)47-40-33-28-23-21-26-30-35-42-57(72)59(44-37-18-15-12-3)80-64(76)53-68(8,9)49-51-78-55(5)70/h10,13,16,19,24,29-31,34-35,38,45,56-60,71-72H,11-12,14-15,17-18,20-23,25-28,32-33,36-37,39-44,46-53H2,1-9H3/p+2/b13-10+,19-16+,31-24+,34-29?,35-30?,45-38+
• InChIKey: KEQMHOXAKIURDP-CKQVDYASSA-P
• XLogP: 10.91
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 50
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.62
LogP ≤ 5	10.91
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium?

The IUPAC name of 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium (CID 163705433) is 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium?

The canonical SMILES for 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium is C/C=C/C=C/C=C/C=C/C(NC(=O)CCCCCCCC=CCC(O)C(CCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O)NC(=O)CCCCCCCC=CCC(O)C(CCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.

What is the InChIKey of 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium?

The InChIKey is KEQMHOXAKIURDP-CKQVDYASSA-P. The full InChI is InChI=1S/C64H110N4O12/c1-10-13-16-19-24-31-38-45-60(65-61(73)46-39-32-27-22-20-25-29-34-41-56(71)58(43-36-17-14-11-2)79-63(75)52-67(6,7)48-50-77-54(4)69)66-62(74)47-40-33-28-23-21-26-30-35-42-57(72)59(44-37-18-15-12-3)80-64(76)53-68(8,9)49-51-78-55(5)70/h10,13,16,19,24,29-31,34-35,38,45,56-60,71-72H,11-12,14-15,17-18,20-23,25-28,32-33,36-37,39-44,46-53H2,1-9H3/p+2/b13-10+,19-16+,31-24+,34-29?,35-30?,45-38+.

What are the key properties of 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium?

2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium has a molecular weight of 1129.62 g/mol, XLogP of 10.91, 50 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[19-[[(2E,4E,6E,8E)-1-[[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxynonadec-9-enoyl]amino]deca-2,4,6,8-tetraenyl]amino]-8-hydroxy-19-oxononadec-10-en-7-yl]oxy-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 163705433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).