[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate

C51H95NO6S2 — CID 171487392

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

About [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate

[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate (PubChem CID 171487392) has the molecular formula C51H95NO6S2 and a molecular weight of 882.46 g/mol. Its IUPAC name is [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
PubChem CID171487392
Molecular FormulaC51H95NO6S2
Molecular Weight882.46 g/mol
Exact Mass881.66
IUPAC Name[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
SMILESCCCCCCSCC(CCCCCC(CCCCCC(CSCCCCCC)OC(=O)CCC1CCCCC1)OC(=O)CCCN(C)C)OC(=O)CCC1CCCCC1
InChIInChI=1S/C51H95NO6S2/c1-5-7-9-23-40-59-42-47(57-50(54)37-35-44-26-15-11-16-27-44)32-21-13-19-30-46(56-49(53)34-25-39-52(3)4)31-20-14-22-33-48(43-60-41-24-10-8-6-2)58-51(55)38-36-45-28-17-12-18-29-45/h44-48H,5-43H2,1-4H3
InChIKeyRZZPMPCXEFSVLR-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 [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate with MolForge

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Related Compounds

[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300
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
[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
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067
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 [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate (CID 171487392) is [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate is CCCCCCSCC(CCCCCC(CCCCCC(CSCCCCCC)OC(=O)CCC1CCCCC1)OC(=O)CCCN(C)C)OC(=O)CCC1CCCCC1.
What is the InChIKey of [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate?
The InChIKey is RZZPMPCXEFSVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95NO6S2/c1-5-7-9-23-40-59-42-47(57-50(54)37-35-44-26-15-11-16-27-44)32-21-13-19-30-46(56-49(53)34-25-39-52(3)4)31-20-14-22-33-48(43-60-41-24-10-8-6-2)58-51(55)38-36-45-28-17-12-18-29-45/h44-48H,5-43H2,1-4H3.
What are the key properties of [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate?
[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate 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 [2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 171487392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).