5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate

C25H56N2O7SSi4 — CID 166047651

About 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate

5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate (PubChem CID 166047651) has the molecular formula C25H56N2O7SSi4 and a molecular weight of 641.14 g/mol. Its IUPAC name is 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate.

Molecular Properties

• Compound Name: 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate
• PubChem CID: 166047651
• Molecular Formula: C25H56N2O7SSi4
• Molecular Weight: 641.14 g/mol
• Exact Mass: 640.29
• IUPAC Name: 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate
• SMILES: CC[Si](=O)C[Si](CCCNC(=O)CCCCC[N+](C)(C)CCCCCS(=O)(=O)[O-])(C[Si](=O)CC)O[Si](C)(C)C
• InChI: InChI=1S/C25H56N2O7SSi4/c1-8-36(32)23-39(24-37(33)9-2,34-38(5,6)7)22-16-18-26-25(28)17-12-10-13-19-27(3,4)20-14-11-15-21-35(29,30)31/h8-24H2,1-7H3,(H-,26,28,29,30,31)
• InChIKey: QUJZLUIUTVKYQR-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.14
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate?

The IUPAC name of 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate (CID 166047651) is 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate.

What is the SMILES notation for 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate?

The canonical SMILES for 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate is CC[Si](=O)C[Si](CCCNC(=O)CCCCC[N+](C)(C)CCCCCS(=O)(=O)[O-])(C[Si](=O)CC)O[Si](C)(C)C.

What is the InChIKey of 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate?

The InChIKey is QUJZLUIUTVKYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H56N2O7SSi4/c1-8-36(32)23-39(24-37(33)9-2,34-38(5,6)7)22-16-18-26-25(28)17-12-10-13-19-27(3,4)20-14-11-15-21-35(29,30)31/h8-24H2,1-7H3,(H-,26,28,29,30,31).

What are the key properties of 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate?

5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate has a molecular weight of 641.14 g/mol, XLogP of 4.60, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[3-[bis[[ethyl(oxo)silyl]methyl]-trimethylsilyloxysilyl]propylamino]-6-oxohexyl]-dimethylazaniumyl]pentane-1-sulfonate is sourced from PubChem (CID 166047651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).