2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium

C42H80N3O7+ — CID 123718095

About 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium

2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium (PubChem CID 123718095) has the molecular formula C42H80N3O7+ and a molecular weight of 739.12 g/mol. Its IUPAC name is 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
• PubChem CID: 123718095
• Molecular Formula: C42H80N3O7+
• Molecular Weight: 739.12 g/mol
• Exact Mass: 738.60
• IUPAC Name: 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
• SMILES: CCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)CC=CCCCCCCCC(=O)NCCCCCCCCCCCCNC(C)=O
• InChI: InChI=1S/C42H79N3O7/c1-6-7-22-29-39(52-42(50)32-27-31-41(49)51-36-35-45(3,4)5)38(47)28-23-18-14-10-11-15-19-24-30-40(48)44-34-26-21-17-13-9-8-12-16-20-25-33-43-37(2)46/h18,23,38-39,47H,6-17,19-22,24-36H2,1-5H3,(H-,43,44,46,48)/p+1
• InChIKey: OXWKZTJTAOVGGH-UHFFFAOYSA-O
• XLogP: 8.09
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.12
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium (CID 123718095) is 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium is CCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)CC=CCCCCCCCC(=O)NCCCCCCCCCCCCNC(C)=O.

What is the InChIKey of 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

The InChIKey is OXWKZTJTAOVGGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H79N3O7/c1-6-7-22-29-39(52-42(50)32-27-31-41(49)51-36-35-45(3,4)5)38(47)28-23-18-14-10-11-15-19-24-30-40(48)44-34-26-21-17-13-9-8-12-16-20-25-33-43-37(2)46/h18,23,38-39,47H,6-17,19-22,24-36H2,1-5H3,(H-,43,44,46,48)/p+1.

What are the key properties of 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium has a molecular weight of 739.12 g/mol, XLogP of 8.09, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[18-(12-acetamidododecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 123718095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).