[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate

C56H109NO7S2 — CID 171487416

IUPAC[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCCC1(CCCCCC(CSCCCCCC)OC(=O)CCCCCCCCC)OCC(CN(C)CCCCO)CO1)CSCCCCCC
InChIInChI=1S/C56H109NO7S2/c1-6-10-14-18-20-22-28-38-54(59)63-52(49-65-44-34-16-12-8-3)36-26-24-30-40-56(61-47-51(48-62-56)46-57(5)42-32-33-43-58)41-31-25-27-37-53(50-66-45-35-17-13-9-4)64-55(60)39-29-23-21-19-15-11-7-2/h51-53,58H,6-50H2,1-5H3
InChIKeyRVVBPTUFDCJMND-UHFFFAOYSA-N
MW972.62 g/mol
LogP15.68
Rot. Bonds50

About [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate

[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate (PubChem CID 171487416) has the molecular formula C56H109NO7S2 and a molecular weight of 972.62 g/mol. Its IUPAC name is [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate.

Molecular Properties

Compound Name[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate
PubChem CID171487416
Molecular FormulaC56H109NO7S2
Molecular Weight972.62 g/mol
Exact Mass971.76
IUPAC Name[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCCC1(CCCCCC(CSCCCCCC)OC(=O)CCCCCCCCC)OCC(CN(C)CCCCO)CO1)CSCCCCCC
InChIInChI=1S/C56H109NO7S2/c1-6-10-14-18-20-22-28-38-54(59)63-52(49-65-44-34-16-12-8-3)36-26-24-30-40-56(61-47-51(48-62-56)46-57(5)42-32-33-43-58)41-31-25-27-37-53(50-66-45-35-17-13-9-4)64-55(60)39-29-23-21-19-15-11-7-2/h51-53,58H,6-50H2,1-5H3
InChIKeyRVVBPTUFDCJMND-UHFFFAOYSA-N
XLogP15.68
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.62
LogP ≤ 515.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
CID 178079239
1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate
CID 171811931
1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate
CID 171811955
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
CID 171487417
[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
CID 171487392
[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
CID 171811976

Frequently Asked Questions

What is the IUPAC name of [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate?
The IUPAC name of [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate (CID 171487416) is [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate.
What is the SMILES notation for [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate?
The canonical SMILES for [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate is CCCCCCCCCC(=O)OC(CCCCCC1(CCCCCC(CSCCCCCC)OC(=O)CCCCCCCCC)OCC(CN(C)CCCCO)CO1)CSCCCCCC.
What is the InChIKey of [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate?
The InChIKey is RVVBPTUFDCJMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H109NO7S2/c1-6-10-14-18-20-22-28-38-54(59)63-52(49-65-44-34-16-12-8-3)36-26-24-30-40-56(61-47-51(48-62-56)46-57(5)42-32-33-43-58)41-31-25-27-37-53(50-66-45-35-17-13-9-4)64-55(60)39-29-23-21-19-15-11-7-2/h51-53,58H,6-50H2,1-5H3.
What are the key properties of [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate?
[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate has a molecular weight of 972.62 g/mol, XLogP of 15.68, 50 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate is sourced from PubChem (CID 171487416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).