2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate

C43H82N2O8S2 — CID 176670574

IUPAC2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCCC(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)OCCSSCCOC(=O)CCCN(CC)CC
InChIInChI=1S/C43H82N2O8S2/c1-6-11-14-17-19-21-24-28-40(46)50-33-31-45(32-34-52-42(48)39(26-22-16-13-8-3)27-23-20-18-15-12-7-2)43(49)53-36-38-55-54-37-35-51-41(47)29-25-30-44(9-4)10-5/h39H,6-38H2,1-5H3
InChIKeyDSFLYFMCQBAZKL-UHFFFAOYSA-N
MW819.27 g/mol
LogP11.04
Rot. Bonds40

About 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate

2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate (PubChem CID 176670574) has the molecular formula C43H82N2O8S2 and a molecular weight of 819.27 g/mol. Its IUPAC name is 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate.

Molecular Properties

Compound Name2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate
PubChem CID176670574
Molecular FormulaC43H82N2O8S2
Molecular Weight819.27 g/mol
Exact Mass818.55
IUPAC Name2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCCC(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)OCCSSCCOC(=O)CCCN(CC)CC
InChIInChI=1S/C43H82N2O8S2/c1-6-11-14-17-19-21-24-28-40(46)50-33-31-45(32-34-52-42(48)39(26-22-16-13-8-3)27-23-20-18-15-12-7-2)43(49)53-36-38-55-54-37-35-51-41(47)29-25-30-44(9-4)10-5/h39H,6-38H2,1-5H3
InChIKeyDSFLYFMCQBAZKL-UHFFFAOYSA-N
XLogP11.04
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.27
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate with MolForge

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Related Compounds

[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
CID 176809066
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
dibutyl 2-octyldecanedioate
CID 126512555
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate
CID 177165295
undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate
CID 176809018
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
3-(diethylamino)propyl octadecanoate
CID 139896219

Frequently Asked Questions

What is the IUPAC name of 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate?
The IUPAC name of 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate (CID 176670574) is 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate.
What is the SMILES notation for 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate?
The canonical SMILES for 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate is CCCCCCCCCC(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)OCCSSCCOC(=O)CCCN(CC)CC.
What is the InChIKey of 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate?
The InChIKey is DSFLYFMCQBAZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82N2O8S2/c1-6-11-14-17-19-21-24-28-40(46)50-33-31-45(32-34-52-42(48)39(26-22-16-13-8-3)27-23-20-18-15-12-7-2)43(49)53-36-38-55-54-37-35-51-41(47)29-25-30-44(9-4)10-5/h39H,6-38H2,1-5H3.
What are the key properties of 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate?
2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate has a molecular weight of 819.27 g/mol, XLogP of 11.04, 40 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate is sourced from PubChem (CID 176670574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).