[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate

C62H105NO9Si — CID 175625268

IUPAC[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCC(=O)OCC(CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C62H105NO9Si/c1-9-13-17-21-23-29-39-53(37-27-19-15-11-3)60(66)68-48-35-45-58(64)70-52-55(72-59(65)46-36-49-69-61(67)54(38-28-20-16-12-4)40-30-24-22-18-14-10-2)51-63(8)47-50-71-73(62(5,6)7,56-41-31-25-32-42-56)57-43-33-26-34-44-57/h25-26,31-34,41-44,53-55H,9-24,27-30,35-40,45-52H2,1-8H3
InChIKeyUYBGWUWLPOLGAS-UHFFFAOYSA-N
MW1036.61 g/mol
LogP14.27
Rot. Bonds45

About [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate

[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate (PubChem CID 175625268) has the molecular formula C62H105NO9Si and a molecular weight of 1036.61 g/mol. Its IUPAC name is [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
PubChem CID175625268
Molecular FormulaC62H105NO9Si
Molecular Weight1036.61 g/mol
Exact Mass1035.76
IUPAC Name[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCC(=O)OCC(CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C62H105NO9Si/c1-9-13-17-21-23-29-39-53(37-27-19-15-11-3)60(66)68-48-35-45-58(64)70-52-55(72-59(65)46-36-49-69-61(67)54(38-28-20-16-12-4)40-30-24-22-18-14-10-2)51-63(8)47-50-71-73(62(5,6)7,56-41-31-25-32-42-56)57-43-33-26-34-44-57/h25-26,31-34,41-44,53-55H,9-24,27-30,35-40,45-52H2,1-8H3
InChIKeyUYBGWUWLPOLGAS-UHFFFAOYSA-N
XLogP14.27
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.61
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363
[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 175624172
1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
CID 175624418
[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate
CID 171487419
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
CID 20578345
[11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate
CID 171487357
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175624496
[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate
CID 175626060
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
[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 87500824

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate?
The IUPAC name of [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate (CID 175625268) is [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate.
What is the SMILES notation for [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate?
The canonical SMILES for [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCC(=O)OCC(CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate?
The InChIKey is UYBGWUWLPOLGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H105NO9Si/c1-9-13-17-21-23-29-39-53(37-27-19-15-11-3)60(66)68-48-35-45-58(64)70-52-55(72-59(65)46-36-49-69-61(67)54(38-28-20-16-12-4)40-30-24-22-18-14-10-2)51-63(8)47-50-71-73(62(5,6)7,56-41-31-25-32-42-56)57-43-33-26-34-44-57/h25-26,31-34,41-44,53-55H,9-24,27-30,35-40,45-52H2,1-8H3.
What are the key properties of [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate?
[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate has a molecular weight of 1036.61 g/mol, XLogP of 14.27, 45 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate is sourced from PubChem (CID 175625268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).