[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate

C70H123N3O7Si — CID 175625590

IUPAC[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCCCCCC(=O)OCC(CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C70H123N3O7Si/c1-9-13-17-21-29-43-55-72(56-44-30-22-18-14-10-2)66(74)51-39-25-27-41-53-68(76)78-62-63(61-71(8)59-60-79-81(70(5,6)7,64-47-35-33-36-48-64)65-49-37-34-38-50-65)80-69(77)54-42-28-26-40-52-67(75)73(57-45-31-23-19-15-11-3)58-46-32-24-20-16-12-4/h33-38,47-50,63H,9-32,39-46,51-62H2,1-8H3
InChIKeyCMOYLBXSGJGDOY-UHFFFAOYSA-N
MW1146.85 g/mol
LogP16.73
Rot. Bonds53

About [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate

[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate (PubChem CID 175625590) has the molecular formula C70H123N3O7Si and a molecular weight of 1146.85 g/mol. Its IUPAC name is [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate.

Molecular Properties

Compound Name[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate
PubChem CID175625590
Molecular FormulaC70H123N3O7Si
Molecular Weight1146.85 g/mol
Exact Mass1145.91
IUPAC Name[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCCCCCC(=O)OCC(CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C70H123N3O7Si/c1-9-13-17-21-29-43-55-72(56-44-30-22-18-14-10-2)66(74)51-39-25-27-41-53-68(76)78-62-63(61-71(8)59-60-79-81(70(5,6)7,64-47-35-33-36-48-64)65-49-37-34-38-50-65)80-69(77)54-42-28-26-40-52-67(75)73(57-45-31-23-19-15-11-3)58-46-32-24-20-16-12-4/h33-38,47-50,63H,9-32,39-46,51-62H2,1-8H3
InChIKeyCMOYLBXSGJGDOY-UHFFFAOYSA-N
XLogP16.73
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.85
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate?
The IUPAC name of [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate (CID 175625590) is [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate.
What is the SMILES notation for [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate?
The canonical SMILES for [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate is CCCCCCCCN(CCCCCCCC)C(=O)CCCCCCC(=O)OCC(CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCCCCC(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate?
The InChIKey is CMOYLBXSGJGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H123N3O7Si/c1-9-13-17-21-29-43-55-72(56-44-30-22-18-14-10-2)66(74)51-39-25-27-41-53-68(76)78-62-63(61-71(8)59-60-79-81(70(5,6)7,64-47-35-33-36-48-64)65-49-37-34-38-50-65)80-69(77)54-42-28-26-40-52-67(75)73(57-45-31-23-19-15-11-3)58-46-32-24-20-16-12-4/h33-38,47-50,63H,9-32,39-46,51-62H2,1-8H3.
What are the key properties of [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate?
[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate has a molecular weight of 1146.85 g/mol, XLogP of 16.73, 53 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[8-(dioctylamino)-8-oxooctanoyl]oxypropyl] 8-(dioctylamino)-8-oxooctanoate is sourced from PubChem (CID 175625590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).