dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate

C42H90N2O9Si2-2 — CID 123971339

About dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate

dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate (PubChem CID 123971339) has the molecular formula C42H90N2O9Si2-2 and a molecular weight of 823.36 g/mol. Its IUPAC name is dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate.

Molecular Properties

• Compound Name: dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate
• PubChem CID: 123971339
• Molecular Formula: C42H90N2O9Si2-2
• Molecular Weight: 823.36 g/mol
• Exact Mass: 822.62
• IUPAC Name: dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate
• SMILES: CC(=O)[O-].CCC(O)COCCC[Si](C)(C)O[Si](C)(C)CCCOCC(O)CCNCCCCCCCN(C)CC.CCCCCCCCCCCC(=O)[O-]
• InChI: InChI=1S/C28H64N2O5Si2.C12H24O2.C2H4O2/c1-8-27(31)25-33-21-15-23-36(4,5)35-37(6,7)24-16-22-34-26-28(32)17-19-29-18-13-11-10-12-14-20-30(3)9-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2(3)4/h27-29,31-32H,8-26H2,1-7H3;2-11H2,1H3,(H,13,14);1H3,(H,3,4)/p-2
• InChIKey: FJJKHUBNJKNUTA-UHFFFAOYSA-L
• XLogP: 6.65
• TPSA: 163.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.36
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate?

The IUPAC name of dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate (CID 123971339) is dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate.

What is the SMILES notation for dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate?

The canonical SMILES for dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate is CC(=O)[O-].CCC(O)COCCC[Si](C)(C)O[Si](C)(C)CCCOCC(O)CCNCCCCCCCN(C)CC.CCCCCCCCCCCC(=O)[O-].

What is the InChIKey of dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate?

The InChIKey is FJJKHUBNJKNUTA-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H64N2O5Si2.C12H24O2.C2H4O2/c1-8-27(31)25-33-21-15-23-36(4,5)35-37(6,7)24-16-22-34-26-28(32)17-19-29-18-13-11-10-12-14-20-30(3)9-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2(3)4/h27-29,31-32H,8-26H2,1-7H3;2-11H2,1H3,(H,13,14);1H3,(H,3,4)/p-2.

What are the key properties of dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate?

dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate has a molecular weight of 823.36 g/mol, XLogP of 6.65, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dodecanoate;4-[7-[ethyl(methyl)amino]heptylamino]-1-[3-[[3-(2-hydroxybutoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]butan-2-ol;acetate is sourced from PubChem (CID 123971339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).