3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate

C32H60N2O8 — CID 122538658

About 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 122538658) has the molecular formula C32H60N2O8 and a molecular weight of 600.84 g/mol. Its IUPAC name is 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
• PubChem CID: 122538658
• Molecular Formula: C32H60N2O8
• Molecular Weight: 600.84 g/mol
• Exact Mass: 600.43
• IUPAC Name: 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
• SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
• InChI: InChI=1S/C32H60N2O8/c1-33(2,3)25-27(23-29(35)36)41-31(39)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-32(40)42-28(24-30(37)38)26-34(4,5)6/h27-28H,7-26H2,1-6H3
• InChIKey: QWQOHYOHDCGPAT-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 132.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate?

The IUPAC name of 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 122538658) is 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate?

The canonical SMILES for 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.

What is the InChIKey of 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate?

The InChIKey is QWQOHYOHDCGPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N2O8/c1-33(2,3)25-27(23-29(35)36)41-31(39)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-32(40)42-28(24-30(37)38)26-34(4,5)6/h27-28H,7-26H2,1-6H3.

What are the key properties of 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate?

3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 600.84 g/mol, XLogP of 2.74, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 122538658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).