7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate

C50H99NO4S — CID 171608288

IUPAC7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)SC(=O)CCCCCCCN(CCCCO)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H99NO4S/c1-5-9-13-17-21-28-38-47(37-27-15-11-7-3)50(54)55-46-36-26-20-25-33-43-51(44-34-35-45-52)42-32-24-19-23-31-41-49(53)56-48(39-29-16-12-8-4)40-30-22-18-14-10-6-2/h47-48,52H,5-46H2,1-4H3
InChIKeyYJEFKNXTKIFFTG-UHFFFAOYSA-N
MW810.41 g/mol
LogP15.58
Rot. Bonds46

About 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate

7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate (PubChem CID 171608288) has the molecular formula C50H99NO4S and a molecular weight of 810.41 g/mol. Its IUPAC name is 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate.

Molecular Properties

Compound Name7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate
PubChem CID171608288
Molecular FormulaC50H99NO4S
Molecular Weight810.41 g/mol
Exact Mass809.73
IUPAC Name7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)SC(=O)CCCCCCCN(CCCCO)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H99NO4S/c1-5-9-13-17-21-28-38-47(37-27-15-11-7-3)50(54)55-46-36-26-20-25-33-43-51(44-34-35-45-52)42-32-24-19-23-31-41-49(53)56-48(39-29-16-12-8-4)40-30-22-18-14-10-6-2/h47-48,52H,5-46H2,1-4H3
InChIKeyYJEFKNXTKIFFTG-UHFFFAOYSA-N
XLogP15.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.41
LogP ≤ 515.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[6-[(E)-2-hexyldec-2-enoyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 167495666
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
CID 168878534
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 156751276

Frequently Asked Questions

What is the IUPAC name of 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate?
The IUPAC name of 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate (CID 171608288) is 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate.
What is the SMILES notation for 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate?
The canonical SMILES for 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)SC(=O)CCCCCCCN(CCCCO)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate?
The InChIKey is YJEFKNXTKIFFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99NO4S/c1-5-9-13-17-21-28-38-47(37-27-15-11-7-3)50(54)55-46-36-26-20-25-33-43-51(44-34-35-45-52)42-32-24-19-23-31-41-49(53)56-48(39-29-16-12-8-4)40-30-22-18-14-10-6-2/h47-48,52H,5-46H2,1-4H3.
What are the key properties of 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate?
7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate has a molecular weight of 810.41 g/mol, XLogP of 15.58, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-hydroxybutyl-(8-oxo-8-pentadecan-7-ylsulfanyloctyl)amino]heptyl 2-hexyldecanoate is sourced from PubChem (CID 171608288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).