didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium

C40H86NO5Si+ — CID 171717064

About didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium

didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium (PubChem CID 171717064) has the molecular formula C40H86NO5Si+ and a molecular weight of 689.22 g/mol. Its IUPAC name is didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium.

Molecular Properties

• Compound Name: didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium
• PubChem CID: 171717064
• Molecular Formula: C40H86NO5Si+
• Molecular Weight: 689.22 g/mol
• Exact Mass: 688.63
• IUPAC Name: didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium
• SMILES: CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OCC(C)(C)CC)(OCC(C)(C)CO)OCC(C)(C)CO
• InChI: InChI=1S/C40H86NO5Si/c1-11-14-16-18-20-22-24-26-29-41(10,30-27-25-23-21-19-17-15-12-2)31-28-32-47(44-35-38(4,5)13-3,45-36-39(6,7)33-42)46-37-40(8,9)34-43/h42-43H,11-37H2,1-10H3/q+1
• InChIKey: QHHMAHNLODVLBP-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.22
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium?

The IUPAC name of didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium (CID 171717064) is didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium.

What is the SMILES notation for didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium?

The canonical SMILES for didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium is CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OCC(C)(C)CC)(OCC(C)(C)CO)OCC(C)(C)CO.

What is the InChIKey of didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium?

The InChIKey is QHHMAHNLODVLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H86NO5Si/c1-11-14-16-18-20-22-24-26-29-41(10,30-27-25-23-21-19-17-15-12-2)31-28-32-47(44-35-38(4,5)13-3,45-36-39(6,7)33-42)46-37-40(8,9)34-43/h42-43H,11-37H2,1-10H3/q+1.

What are the key properties of didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium?

didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium has a molecular weight of 689.22 g/mol, XLogP of 10.57, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium is sourced from PubChem (CID 171717064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).