[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

C51H91NO6S2 — CID 178079269

IUPAC[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
SMILESCN(C)CCC1COC(CCCCCSCC(OC(=O)CCC2CCCCC2)C2CCCCC2)(CCCCCSCC(OC(=O)CCC2CCCCC2)C2CCCCC2)O1
InChIInChI=1S/C51H91NO6S2/c1-52(2)36-33-46-39-55-51(58-46,34-17-7-19-37-59-40-47(44-25-13-5-14-26-44)56-49(53)31-29-42-21-9-3-10-22-42)35-18-8-20-38-60-41-48(45-27-15-6-16-28-45)57-50(54)32-30-43-23-11-4-12-24-43/h42-48H,3-41H2,1-2H3
InChIKeyMLXWTDBYVWLRQC-UHFFFAOYSA-N
MW878.42 g/mol
LogP13.34
Rot. Bonds29

About [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

[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 (PubChem CID 178079269) has the molecular formula C51H91NO6S2 and a molecular weight of 878.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID178079269
Molecular FormulaC51H91NO6S2
Molecular Weight878.42 g/mol
Exact Mass877.63
IUPAC Name[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
SMILESCN(C)CCC1COC(CCCCCSCC(OC(=O)CCC2CCCCC2)C2CCCCC2)(CCCCCSCC(OC(=O)CCC2CCCCC2)C2CCCCC2)O1
InChIInChI=1S/C51H91NO6S2/c1-52(2)36-33-46-39-55-51(58-46,34-17-7-19-37-59-40-47(44-25-13-5-14-26-44)56-49(53)31-29-42-21-9-3-10-22-42)35-18-8-20-38-60-41-48(45-27-15-6-16-28-45)57-50(54)32-30-43-23-11-4-12-24-43/h42-48H,3-41H2,1-2H3
InChIKeyMLXWTDBYVWLRQC-UHFFFAOYSA-N
XLogP13.34
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.42
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 170382432
1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
CID 178079239
[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
1,10-di(cyclooctyl)decyl decanoate
CID 57250235
2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 54596994
[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate
CID 171487416
1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate
CID 178079248
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
CID 76686125
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)CCC1COC(CCCCCSCC(OC(=O)CCC2CCCCC2)C2CCCCC2)(CCCCCSCC(OC(=O)CCC2CCCCC2)C2CCCCC2)O1.
What is the InChIKey of [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?
The InChIKey is MLXWTDBYVWLRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H91NO6S2/c1-52(2)36-33-46-39-55-51(58-46,34-17-7-19-37-59-40-47(44-25-13-5-14-26-44)56-49(53)31-29-42-21-9-3-10-22-42)35-18-8-20-38-60-41-48(45-27-15-6-16-28-45)57-50(54)32-30-43-23-11-4-12-24-43/h42-48H,3-41H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 878.42 g/mol, XLogP of 13.34, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 178079269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).