[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate

C51H95NO6S2 — CID 178079300

IUPAC[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
SMILESCCCCCCC(=O)OC(CCC1CCCCC1)CSCCCCCC(CCCCCSCC(CCC1CCCCC1)OC(=O)CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C51H95NO6S2/c1-5-7-9-21-32-49(53)57-47(37-35-44-26-15-11-16-27-44)42-59-40-23-13-19-30-46(56-51(55)34-25-39-52(3)4)31-20-14-24-41-60-43-48(38-36-45-28-17-12-18-29-45)58-50(54)33-22-10-8-6-2/h44-48H,5-43H2,1-4H3
InChIKeyGCZFYEWTPXYTTJ-UHFFFAOYSA-N
MW882.46 g/mol
LogP14.31
Rot. Bonds39

About [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate

[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate (PubChem CID 178079300) has the molecular formula C51H95NO6S2 and a molecular weight of 882.46 g/mol. Its IUPAC name is [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate.

Molecular Properties

Compound Name[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
PubChem CID178079300
Molecular FormulaC51H95NO6S2
Molecular Weight882.46 g/mol
Exact Mass881.66
IUPAC Name[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
SMILESCCCCCCC(=O)OC(CCC1CCCCC1)CSCCCCCC(CCCCCSCC(CCC1CCCCC1)OC(=O)CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C51H95NO6S2/c1-5-7-9-21-32-49(53)57-47(37-35-44-26-15-11-16-27-44)42-59-40-23-13-19-30-46(56-51(55)34-25-39-52(3)4)31-20-14-24-41-60-43-48(38-36-45-28-17-12-18-29-45)58-50(54)33-22-10-8-6-2/h44-48H,5-43H2,1-4H3
InChIKeyGCZFYEWTPXYTTJ-UHFFFAOYSA-N
XLogP14.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.46
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate with MolForge

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Related Compounds

[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
CID 171487392
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
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
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067
[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
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
CID 176705048
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
CID 171487417
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404

Frequently Asked Questions

What is the IUPAC name of [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate?
The IUPAC name of [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate (CID 178079300) is [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate.
What is the SMILES notation for [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate?
The canonical SMILES for [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate is CCCCCCC(=O)OC(CCC1CCCCC1)CSCCCCCC(CCCCCSCC(CCC1CCCCC1)OC(=O)CCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate?
The InChIKey is GCZFYEWTPXYTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95NO6S2/c1-5-7-9-21-32-49(53)57-47(37-35-44-26-15-11-16-27-44)42-59-40-23-13-19-30-46(56-51(55)34-25-39-52(3)4)31-20-14-24-41-60-43-48(38-36-45-28-17-12-18-29-45)58-50(54)33-22-10-8-6-2/h44-48H,5-43H2,1-4H3.
What are the key properties of [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate?
[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate has a molecular weight of 882.46 g/mol, XLogP of 14.31, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate is sourced from PubChem (CID 178079300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).