trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium

C55H100N2O12+2 — CID 140686650

About trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium

trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium (PubChem CID 140686650) has the molecular formula C55H100N2O12+2 and a molecular weight of 981.41 g/mol. Its IUPAC name is trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium.

Molecular Properties

• Compound Name: trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium
• PubChem CID: 140686650
• Molecular Formula: C55H100N2O12+2
• Molecular Weight: 981.41 g/mol
• Exact Mass: 980.73
• IUPAC Name: trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium
• SMILES: CCCCCCC(C/C=C\CCCCCCCC(=O)OCOC(=O)CCCCCCC/C=C\CC(CCCCCC)OC(=O)CCCC(=O)O[N+](C)(C)C)OC(=O)CCCC(=O)OCC[N+](C)(C)C
• InChI: InChI=1S/C55H100N2O12/c1-9-11-13-27-35-48(67-53(61)42-33-41-50(58)64-46-45-56(3,4)5)37-29-23-19-15-17-21-25-31-39-51(59)65-47-66-52(60)40-32-26-22-18-16-20-24-30-38-49(36-28-14-12-10-2)68-54(62)43-34-44-55(63)69-57(6,7)8/h23-24,29-30,48-49H,9-22,25-28,31-47H2,1-8H3/q+2/b29-23-,30-24-
• InChIKey: ALKDCLLPVMIIGU-HONQWNAWSA-N
• XLogP: 11.90
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.41
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium?

The IUPAC name of trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium (CID 140686650) is trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium.

What is the SMILES notation for trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium?

The canonical SMILES for trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium is CCCCCCC(C/C=C\CCCCCCCC(=O)OCOC(=O)CCCCCCC/C=C\CC(CCCCCC)OC(=O)CCCC(=O)O[N+](C)(C)C)OC(=O)CCCC(=O)OCC[N+](C)(C)C.

What is the InChIKey of trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium?

The InChIKey is ALKDCLLPVMIIGU-HONQWNAWSA-N. The full InChI is InChI=1S/C55H100N2O12/c1-9-11-13-27-35-48(67-53(61)42-33-41-50(58)64-46-45-56(3,4)5)37-29-23-19-15-17-21-25-31-39-51(59)65-47-66-52(60)40-32-26-22-18-16-20-24-30-38-49(36-28-14-12-10-2)68-54(62)43-34-44-55(63)69-57(6,7)8/h23-24,29-30,48-49H,9-22,25-28,31-47H2,1-8H3/q+2/b29-23-,30-24-.

What are the key properties of trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium?

trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium has a molecular weight of 981.41 g/mol, XLogP of 11.90, 46 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[5-oxo-5-[(Z)-18-oxo-18-[[(Z)-12-[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]oxyoctadec-9-enoyl]oxymethoxy]octadec-9-en-7-yl]oxypentanoyl]oxyazanium is sourced from PubChem (CID 140686650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).