[7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate

C63H111NO5S2Si — CID 171487369

IUPAC[7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCC(CCCCC(CSCCCCC)OC(=O)CCCCCCCCC)NCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CSCCCCC
InChIInChI=1S/C63H111NO5S2Si/c1-8-12-16-18-20-22-30-48-61(65)68-57(54-70-52-38-14-10-3)42-34-32-40-56(41-33-35-43-58(55-71-53-39-15-11-4)69-62(66)49-31-23-21-19-17-13-9-2)64-50-36-37-51-67-72(63(5,6)7,59-44-26-24-27-45-59)60-46-28-25-29-47-60/h24-29,44-47,56-58,64H,8-23,30-43,48-55H2,1-7H3
InChIKeySKLZVJUSDGTGOF-UHFFFAOYSA-N
MW1054.80 g/mol
LogP17.37
Rot. Bonds49

About [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate

[7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate (PubChem CID 171487369) has the molecular formula C63H111NO5S2Si and a molecular weight of 1054.80 g/mol. Its IUPAC name is [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate.

Molecular Properties

Compound Name[7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate
PubChem CID171487369
Molecular FormulaC63H111NO5S2Si
Molecular Weight1054.80 g/mol
Exact Mass1053.77
IUPAC Name[7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCC(CCCCC(CSCCCCC)OC(=O)CCCCCCCCC)NCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CSCCCCC
InChIInChI=1S/C63H111NO5S2Si/c1-8-12-16-18-20-22-30-48-61(65)68-57(54-70-52-38-14-10-3)42-34-32-40-56(41-33-35-43-58(55-71-53-39-15-11-4)69-62(66)49-31-23-21-19-17-13-9-2)64-50-36-37-51-67-72(63(5,6)7,59-44-26-24-27-45-59)60-46-28-25-29-47-60/h24-29,44-47,56-58,64H,8-23,30-43,48-55H2,1-7H3
InChIKeySKLZVJUSDGTGOF-UHFFFAOYSA-N
XLogP17.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.80
LogP ≤ 517.37
H-Bond Donors ≤ 51
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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Related Compounds

[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate
CID 171487419
[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate
CID 171487304
methyl 9-[2-[tert-butyl(diphenyl)silyl]oxyethylamino]dodecanoate
CID 10984064
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
CID 20578345
N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-2-oxoheptanamide
CID 158535558
heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate
CID 172523169
[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
CID 10919152
(3R)-1-[tert-butyl(diphenyl)silyl]oxytetradecan-3-ol
CID 10096198
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
[11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate
CID 171487357
[(3R)-1-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl] dodecanoate;tert-butyl-(iodomethyl)-diphenylsilane;[(3R)-1-[(2S)-2,3-dihydroxypropoxy]decan-3-yl] dodecanoate
CID 159145435
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
CID 171487417

Frequently Asked Questions

What is the IUPAC name of [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate?
The IUPAC name of [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate (CID 171487369) is [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate.
What is the SMILES notation for [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate?
The canonical SMILES for [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate is CCCCCCCCCC(=O)OC(CCCCC(CCCCC(CSCCCCC)OC(=O)CCCCCCCCC)NCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CSCCCCC.
What is the InChIKey of [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate?
The InChIKey is SKLZVJUSDGTGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H111NO5S2Si/c1-8-12-16-18-20-22-30-48-61(65)68-57(54-70-52-38-14-10-3)42-34-32-40-56(41-33-35-43-58(55-71-53-39-15-11-4)69-62(66)49-31-23-21-19-17-13-9-2)64-50-36-37-51-67-72(63(5,6)7,59-44-26-24-27-45-59)60-46-28-25-29-47-60/h24-29,44-47,56-58,64H,8-23,30-43,48-55H2,1-7H3.
What are the key properties of [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate?
[7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate has a molecular weight of 1054.80 g/mol, XLogP of 17.37, 49 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate is sourced from PubChem (CID 171487369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).