3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione

C79H162N2O7Si3 — CID 158151802

About 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione

3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione (PubChem CID 158151802) has the molecular formula C79H162N2O7Si3 and a molecular weight of 1336.43 g/mol. Its IUPAC name is 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione.

Molecular Properties

• Compound Name: 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione
• PubChem CID: 158151802
• Molecular Formula: C79H162N2O7Si3
• Molecular Weight: 1336.43 g/mol
• Exact Mass: 1335.17
• IUPAC Name: 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione
• SMILES: CCCCCCCCCCC(C)CN(CCCCC1OC(=O)C(CCCCN(CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)OC1=O)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C79H162N2O7Si3/c1-21-25-29-33-37-41-45-49-57-69(5)65-80(66-70(86-89(15,16)77(6,7)8)58-50-46-42-38-34-30-26-22-2)63-55-53-61-73-75(82)85-74(76(83)84-73)62-54-56-64-81(67-71(87-90(17,18)78(9,10)11)59-51-47-43-39-35-31-27-23-3)68-72(88-91(19,20)79(12,13)14)60-52-48-44-40-36-32-28-24-4/h69-74H,21-68H2,1-20H3
• InChIKey: WMRSBZYNUYSLLQ-UHFFFAOYSA-N
• XLogP: 24.70
• TPSA: 86.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 60
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1336.43
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione?

The IUPAC name of 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione (CID 158151802) is 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione.

What is the SMILES notation for 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione?

The canonical SMILES for 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione is CCCCCCCCCCC(C)CN(CCCCC1OC(=O)C(CCCCN(CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)OC1=O)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione?

The InChIKey is WMRSBZYNUYSLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H162N2O7Si3/c1-21-25-29-33-37-41-45-49-57-69(5)65-80(66-70(86-89(15,16)77(6,7)8)58-50-46-42-38-34-30-26-22-2)63-55-53-61-73-75(82)85-74(76(83)84-73)62-54-56-64-81(67-71(87-90(17,18)78(9,10)11)59-51-47-43-39-35-31-27-23-3)68-72(88-91(19,20)79(12,13)14)60-52-48-44-40-36-32-28-24-4/h69-74H,21-68H2,1-20H3.

What are the key properties of 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione?

3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione has a molecular weight of 1336.43 g/mol, XLogP of 24.70, 60 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione is sourced from PubChem (CID 158151802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).