2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium

C38H72NO7+ — CID 118330380

About 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium

2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium (PubChem CID 118330380) has the molecular formula C38H72NO7+ and a molecular weight of 654.99 g/mol. Its IUPAC name is 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
• PubChem CID: 118330380
• Molecular Formula: C38H72NO7+
• Molecular Weight: 654.99 g/mol
• Exact Mass: 654.53
• IUPAC Name: 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CCCC(=O)OCC[N+](C)(C)C
• InChI: InChI=1S/C38H72NO7/c1-6-8-10-11-12-17-20-24-32-44-36(41)28-23-19-16-14-13-15-18-22-26-34(40)35(27-21-9-7-2)46-38(43)30-25-29-37(42)45-33-31-39(3,4)5/h18,22,34-35,40H,6-17,19-21,23-33H2,1-5H3/q+1/b22-18-
• InChIKey: IWTAIEUEOGFLCO-PYCFMQQDSA-N
• XLogP: 8.62
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.99
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium (CID 118330380) is 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium is CCCCCCCCCCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CCCC(=O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

The InChIKey is IWTAIEUEOGFLCO-PYCFMQQDSA-N. The full InChI is InChI=1S/C38H72NO7/c1-6-8-10-11-12-17-20-24-32-44-36(41)28-23-19-16-14-13-15-18-22-26-34(40)35(27-21-9-7-2)46-38(43)30-25-29-37(42)45-33-31-39(3,4)5/h18,22,34-35,40H,6-17,19-21,23-33H2,1-5H3/q+1/b22-18-.

What are the key properties of 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium has a molecular weight of 654.99 g/mol, XLogP of 8.62, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 118330380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).