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

C68H121NO5S2Si — CID 171487419

IUPAC[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCC(CCCCC(CSCCCCCCC)OC(=O)CCCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CSCCCCCCC
InChIInChI=1S/C68H121NO5S2Si/c1-9-13-17-21-23-25-35-53-66(70)73-62(59-75-57-43-27-19-15-11-3)47-39-37-45-61(46-38-40-48-63(60-76-58-44-28-20-16-12-4)74-67(71)54-36-26-24-22-18-14-10-2)69(8)55-41-42-56-72-77(68(5,6)7,64-49-31-29-32-50-64)65-51-33-30-34-52-65/h29-34,49-52,61-63H,9-28,35-48,53-60H2,1-8H3
InChIKeyINWVQQRUUJCHBN-UHFFFAOYSA-N
MW1124.94 g/mol
LogP19.28
Rot. Bonds53

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

[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate (PubChem CID 171487419) has the molecular formula C68H121NO5S2Si and a molecular weight of 1124.94 g/mol. Its IUPAC name is [7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate.

Molecular Properties

Compound Name[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate
PubChem CID171487419
Molecular FormulaC68H121NO5S2Si
Molecular Weight1124.94 g/mol
Exact Mass1123.85
IUPAC Name[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCC(CCCCC(CSCCCCCCC)OC(=O)CCCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CSCCCCCCC
InChIInChI=1S/C68H121NO5S2Si/c1-9-13-17-21-23-25-35-53-66(70)73-62(59-75-57-43-27-19-15-11-3)47-39-37-45-61(46-38-40-48-63(60-76-58-44-28-20-16-12-4)74-67(71)54-36-26-24-22-18-14-10-2)69(8)55-41-42-56-72-77(68(5,6)7,64-49-31-29-32-50-64)65-51-33-30-34-52-65/h29-34,49-52,61-63H,9-28,35-48,53-60H2,1-8H3
InChIKeyINWVQQRUUJCHBN-UHFFFAOYSA-N
XLogP19.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.94
LogP ≤ 519.28
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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Related Compounds

[7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate
CID 171487369
[11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate
CID 171487357
1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate
CID 171811931
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
CID 20578345
[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 175625268
N-(5-bromopentyl)-N-propan-2-ylheptanamide;N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-N-propan-2-ylheptanamide
CID 158723430
heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate
CID 172523169
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
CID 10919152
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
[(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]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate?
The IUPAC name of [7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate (CID 171487419) is [7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate.
What is the SMILES notation for [7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate?
The canonical SMILES for [7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate is CCCCCCCCCC(=O)OC(CCCCC(CCCCC(CSCCCCCCC)OC(=O)CCCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CSCCCCCCC.
What is the InChIKey of [7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate?
The InChIKey is INWVQQRUUJCHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H121NO5S2Si/c1-9-13-17-21-23-25-35-53-66(70)73-62(59-75-57-43-27-19-15-11-3)47-39-37-45-61(46-38-40-48-63(60-76-58-44-28-20-16-12-4)74-67(71)54-36-26-24-22-18-14-10-2)69(8)55-41-42-56-72-77(68(5,6)7,64-49-31-29-32-50-64)65-51-33-30-34-52-65/h29-34,49-52,61-63H,9-28,35-48,53-60H2,1-8H3.
What are the key properties of [7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate?
[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate has a molecular weight of 1124.94 g/mol, XLogP of 19.28, 53 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate is sourced from PubChem (CID 171487419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).