dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium

C39H80N2O6+2 — CID 78133995

About dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium

dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium (PubChem CID 78133995) has the molecular formula C39H80N2O6+2 and a molecular weight of 673.08 g/mol. Its IUPAC name is dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium.

Molecular Properties

• Compound Name: dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
• PubChem CID: 78133995
• Molecular Formula: C39H80N2O6+2
• Molecular Weight: 673.08 g/mol
• Exact Mass: 672.60
• IUPAC Name: dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
• SMILES: CCCCCCCCCCCC[N+](C)(C)C(CO)C(=O)OCCCCCOC(=O)C(CO)[N+](C)(C)CCCCCCCCCCCC
• InChI: InChI=1S/C39H80N2O6/c1-7-9-11-13-15-17-19-21-23-26-30-40(3,4)36(34-42)38(44)46-32-28-25-29-33-47-39(45)37(35-43)41(5,6)31-27-24-22-20-18-16-14-12-10-8-2/h36-37,42-43H,7-35H2,1-6H3/q+2
• InChIKey: RPDZJTBWABZLQM-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.08
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?

The IUPAC name of dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium (CID 78133995) is dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium.

What is the SMILES notation for dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?

The canonical SMILES for dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)C(CO)C(=O)OCCCCCOC(=O)C(CO)[N+](C)(C)CCCCCCCCCCCC.

What is the InChIKey of dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?

The InChIKey is RPDZJTBWABZLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80N2O6/c1-7-9-11-13-15-17-19-21-23-26-30-40(3,4)36(34-42)38(44)46-32-28-25-29-33-47-39(45)37(35-43)41(5,6)31-27-24-22-20-18-16-14-12-10-8-2/h36-37,42-43H,7-35H2,1-6H3/q+2.

What are the key properties of dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?

dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium has a molecular weight of 673.08 g/mol, XLogP of 7.96, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium is sourced from PubChem (CID 78133995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).