1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate

C50H95NO6S2 — CID 171811976

IUPAC1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
SMILESCCCCCCC(CSCCCCCC(CCCCCSCC(CCCCCC)OC(=O)CCC1CCCCC1)N(C)CCOCCO)OC(=O)CCC1CCCCC1
InChIInChI=1S/C50H95NO6S2/c1-4-6-8-20-30-47(56-49(53)34-32-44-24-14-10-15-25-44)42-58-40-22-12-18-28-46(51(3)36-38-55-39-37-52)29-19-13-23-41-59-43-48(31-21-9-7-5-2)57-50(54)35-33-45-26-16-11-17-27-45/h44-48,52H,4-43H2,1-3H3
InChIKeyOILGLXSJBFONNS-UHFFFAOYSA-N
MW870.44 g/mol
LogP13.37
Rot. Bonds40

About 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate

1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate (PubChem CID 171811976) has the molecular formula C50H95NO6S2 and a molecular weight of 870.44 g/mol. Its IUPAC name is 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
PubChem CID171811976
Molecular FormulaC50H95NO6S2
Molecular Weight870.44 g/mol
Exact Mass869.66
IUPAC Name1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
SMILESCCCCCCC(CSCCCCCC(CCCCCSCC(CCCCCC)OC(=O)CCC1CCCCC1)N(C)CCOCCO)OC(=O)CCC1CCCCC1
InChIInChI=1S/C50H95NO6S2/c1-4-6-8-20-30-47(56-49(53)34-32-44-24-14-10-15-25-44)42-58-40-22-12-18-28-46(51(3)36-38-55-39-37-52)29-19-13-23-41-59-43-48(31-21-9-7-5-2)57-50(54)35-33-45-26-16-11-17-27-45/h44-48,52H,4-43H2,1-3H3
InChIKeyOILGLXSJBFONNS-UHFFFAOYSA-N
XLogP13.37
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.44
LogP ≤ 513.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[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
1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate
CID 171811931
[8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate
CID 178079159
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
[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate
CID 171487419
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
CID 171487417
1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
CID 178079239
[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate
CID 171487416
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067
1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate
CID 23498296

Frequently Asked Questions

What is the IUPAC name of 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate?
The IUPAC name of 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate (CID 171811976) is 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate.
What is the SMILES notation for 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate?
The canonical SMILES for 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate is CCCCCCC(CSCCCCCC(CCCCCSCC(CCCCCC)OC(=O)CCC1CCCCC1)N(C)CCOCCO)OC(=O)CCC1CCCCC1.
What is the InChIKey of 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate?
The InChIKey is OILGLXSJBFONNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H95NO6S2/c1-4-6-8-20-30-47(56-49(53)34-32-44-24-14-10-15-25-44)42-58-40-22-12-18-28-46(51(3)36-38-55-39-37-52)29-19-13-23-41-59-43-48(31-21-9-7-5-2)57-50(54)35-33-45-26-16-11-17-27-45/h44-48,52H,4-43H2,1-3H3.
What are the key properties of 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate?
1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate has a molecular weight of 870.44 g/mol, XLogP of 13.37, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate is sourced from PubChem (CID 171811976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).