2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium

C52H95N4O12+ — CID 118330370

About 2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium

2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium (PubChem CID 118330370) has the molecular formula C52H95N4O12+ and a molecular weight of 968.35 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
• PubChem CID: 118330370
• Molecular Formula: C52H95N4O12+
• Molecular Weight: 968.35 g/mol
• Exact Mass: 967.69
• IUPAC Name: 2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
• SMILES: CCCCCC(OC(=O)CNCCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)NCCNC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O
• InChI: InChI=1S/C52H94N4O12/c1-7-9-23-31-47(67-51(63)41-53-37-39-65-43(3)57)45(59)29-25-19-15-11-13-17-21-27-33-49(61)54-35-36-55-50(62)34-28-22-18-14-12-16-20-26-30-46(60)48(32-24-10-8-2)68-52(64)42-56(5,6)38-40-66-44(4)58/h19-20,25-26,45-48,53,59-60H,7-18,21-24,27-42H2,1-6H3,(H-,54,55,61,62)/p+1/b25-19-,26-20-
• InChIKey: DBHWPNCJWIFMLG-DQIQZUARSA-O
• XLogP: 7.07
• TPSA: 215.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.35
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The IUPAC name of 2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium (CID 118330370) is 2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium.

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

The canonical SMILES for 2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium is CCCCCC(OC(=O)CNCCOC(C)=O)C(O)C/C=C\CCCCCCCC(=O)NCCNC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.

What is the InChIKey of 2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The InChIKey is DBHWPNCJWIFMLG-DQIQZUARSA-O. The full InChI is InChI=1S/C52H94N4O12/c1-7-9-23-31-47(67-51(63)41-53-37-39-65-43(3)57)45(59)29-25-19-15-11-13-17-21-27-33-49(61)54-35-36-55-50(62)34-28-22-18-14-12-16-20-26-30-46(60)48(32-24-10-8-2)68-52(64)42-56(5,6)38-40-66-44(4)58/h19-20,25-26,45-48,53,59-60H,7-18,21-24,27-42H2,1-6H3,(H-,54,55,61,62)/p+1/b25-19-,26-20-.

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

2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium has a molecular weight of 968.35 g/mol, XLogP of 7.07, 45 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[(Z)-18-[2-[[(Z)-13-[2-(2-acetyloxyethylamino)acetyl]oxy-12-hydroxyoctadec-9-enoyl]amino]ethylamino]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 118330370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).