1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate

C51H95NO6S2 — CID 171811955

IUPAC1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate
SMILESCCCCCCC(CSCCCCCC1(CCCCCSCC(CCCCCC)OC(=O)CCC2CCCCC2)OCC(CCN(C)C)O1)OC(=O)CCC1CCCCC1
InChIInChI=1S/C51H95NO6S2/c1-5-7-9-19-29-47(56-49(53)33-31-44-25-15-11-16-26-44)42-59-39-23-13-21-36-51(55-41-46(58-51)35-38-52(3)4)37-22-14-24-40-60-43-48(30-20-10-8-6-2)57-50(54)34-32-45-27-17-12-18-28-45/h44-48H,5-43H2,1-4H3
InChIKeyVTWHPMQZOGYLGG-UHFFFAOYSA-N
MW882.46 g/mol
LogP14.12
Rot. Bonds37

About 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate

1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate (PubChem CID 171811955) has the molecular formula C51H95NO6S2 and a molecular weight of 882.46 g/mol. Its IUPAC name is 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate
PubChem CID171811955
Molecular FormulaC51H95NO6S2
Molecular Weight882.46 g/mol
Exact Mass881.66
IUPAC Name1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate
SMILESCCCCCCC(CSCCCCCC1(CCCCCSCC(CCCCCC)OC(=O)CCC2CCCCC2)OCC(CCN(C)C)O1)OC(=O)CCC1CCCCC1
InChIInChI=1S/C51H95NO6S2/c1-5-7-9-19-29-47(56-49(53)33-31-44-25-15-11-16-26-44)42-59-39-23-13-21-36-51(55-41-46(58-51)35-38-52(3)4)37-22-14-24-40-60-43-48(30-20-10-8-6-2)57-50(54)34-32-45-27-17-12-18-28-45/h44-48H,5-43H2,1-4H3
InChIKeyVTWHPMQZOGYLGG-UHFFFAOYSA-N
XLogP14.12
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.46
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate with MolForge

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Related Compounds

[1-cyclohexyl-2-[5-[2-[5-[2-cyclohexyl-2-(3-cyclohexylpropanoyloxy)ethyl]sulfanylpentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]ethyl] 3-cyclohexylpropanoate
CID 178079269
[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
CID 171487392
1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
CID 178079239
[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300
[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate
CID 171487416
2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 170382432
[8-cyclohexyl-1-[5-[5-(2-propanoyloxyoctylsulfanyl)pentylamino]pentylsulfanyl]octan-2-yl] 3-cyclohexylpropanoate
CID 178079159
1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
CID 171811976
2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane
CID 166138282
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
CID 130318871
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate?
The IUPAC name of 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) is 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate.
What is the SMILES notation for 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate?
The canonical SMILES for 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate is CCCCCCC(CSCCCCCC1(CCCCCSCC(CCCCCC)OC(=O)CCC2CCCCC2)OCC(CCN(C)C)O1)OC(=O)CCC1CCCCC1.
What is the InChIKey of 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate?
The InChIKey is VTWHPMQZOGYLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95NO6S2/c1-5-7-9-19-29-47(56-49(53)33-31-44-25-15-11-16-26-44)42-59-39-23-13-21-36-51(55-41-46(58-51)35-38-52(3)4)37-22-14-24-40-60-43-48(30-20-10-8-6-2)57-50(54)34-32-45-27-17-12-18-28-45/h44-48H,5-43H2,1-4H3.
What are the key properties of 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate?
1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate has a molecular weight of 882.46 g/mol, XLogP of 14.12, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]pentyl]-4-[2-(dimethylamino)ethyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl 3-cyclohexylpropanoate is sourced from PubChem (CID 171811955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).