[8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate

C44H83NO4S2 — CID 178079159

IUPAC[8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate
SMILESCCCCCCC(CSCCCCCNCCCCCSCC(CCCCCCC1CCCCC1)OC(=O)CCC1CCCCC1)OC(=O)CC
InChIInChI=1S/C44H83NO4S2/c1-3-5-6-18-29-41(48-43(46)4-2)37-50-35-22-11-20-33-45-34-21-12-23-36-51-38-42(49-44(47)32-31-40-27-16-10-17-28-40)30-19-8-7-13-24-39-25-14-9-15-26-39/h39-42,45H,3-38H2,1-2H3
InChIKeyZWVHZOUVDNJLMB-UHFFFAOYSA-N
MW754.28 g/mol
LogP12.87
Rot. Bonds34

About [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate

[8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate (PubChem CID 178079159) has the molecular formula C44H83NO4S2 and a molecular weight of 754.28 g/mol. Its IUPAC name is [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate
PubChem CID178079159
Molecular FormulaC44H83NO4S2
Molecular Weight754.28 g/mol
Exact Mass753.58
IUPAC Name[8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate
SMILESCCCCCCC(CSCCCCCNCCCCCSCC(CCCCCCC1CCCCC1)OC(=O)CCC1CCCCC1)OC(=O)CC
InChIInChI=1S/C44H83NO4S2/c1-3-5-6-18-29-41(48-43(46)4-2)37-50-35-22-11-20-33-45-34-21-12-23-36-51-38-42(49-44(47)32-31-40-27-16-10-17-28-40)30-19-8-7-13-24-39-25-14-9-15-26-39/h39-42,45H,3-38H2,1-2H3
InChIKeyZWVHZOUVDNJLMB-UHFFFAOYSA-N
XLogP12.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.28
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
CID 171811976
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
CID 178079184
CID 178079184
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
CID 171487417
1,10-di(cyclooctyl)decyl decanoate
CID 57250235
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875712
3-(butylamino)propyl 3-cyclohexylpropanoate
CID 82532321
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325

Frequently Asked Questions

What is the IUPAC name of [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate?
The IUPAC name of [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate (CID 178079159) is [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate.
What is the SMILES notation for [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate?
The canonical SMILES for [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate is CCCCCCC(CSCCCCCNCCCCCSCC(CCCCCCC1CCCCC1)OC(=O)CCC1CCCCC1)OC(=O)CC.
What is the InChIKey of [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate?
The InChIKey is ZWVHZOUVDNJLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83NO4S2/c1-3-5-6-18-29-41(48-43(46)4-2)37-50-35-22-11-20-33-45-34-21-12-23-36-51-38-42(49-44(47)32-31-40-27-16-10-17-28-40)30-19-8-7-13-24-39-25-14-9-15-26-39/h39-42,45H,3-38H2,1-2H3.
What are the key properties of [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate?
[8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate has a molecular weight of 754.28 g/mol, XLogP of 12.87, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate is sourced from PubChem (CID 178079159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).