3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate

C48H95NO6S — CID 171073868

IUPAC3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCO)CC(O)CSCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H95NO6S/c1-5-9-13-17-19-23-32-44(31-22-15-11-7-3)42-55-47(52)35-26-21-27-36-49(37-28-29-38-50)41-46(51)43-56-40-30-39-54-48(53)45(33-24-16-12-8-4)34-25-20-18-14-10-6-2/h44-46,50-51H,5-43H2,1-4H3
InChIKeyBOACKHCHCFTVOH-UHFFFAOYSA-N
MW814.36 g/mol
LogP12.87
Rot. Bonds45

About 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate

3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate (PubChem CID 171073868) has the molecular formula C48H95NO6S and a molecular weight of 814.36 g/mol. Its IUPAC name is 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate.

Molecular Properties

Compound Name3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate
PubChem CID171073868
Molecular FormulaC48H95NO6S
Molecular Weight814.36 g/mol
Exact Mass813.69
IUPAC Name3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCO)CC(O)CSCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H95NO6S/c1-5-9-13-17-19-23-32-44(31-22-15-11-7-3)42-55-47(52)35-26-21-27-36-49(37-28-29-38-50)41-46(51)43-56-40-30-39-54-48(53)45(33-24-16-12-8-4)34-25-20-18-14-10-6-2/h44-46,50-51H,5-43H2,1-4H3
InChIKeyBOACKHCHCFTVOH-UHFFFAOYSA-N
XLogP12.87
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.36
LogP ≤ 512.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate with MolForge

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Related Compounds

[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 171074007
2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate
CID 174325288
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate
CID 171074052
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate?
The IUPAC name of 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate (CID 171073868) is 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate.
What is the SMILES notation for 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate?
The canonical SMILES for 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCO)CC(O)CSCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate?
The InChIKey is BOACKHCHCFTVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO6S/c1-5-9-13-17-19-23-32-44(31-22-15-11-7-3)42-55-47(52)35-26-21-27-36-49(37-28-29-38-50)41-46(51)43-56-40-30-39-54-48(53)45(33-24-16-12-8-4)34-25-20-18-14-10-6-2/h44-46,50-51H,5-43H2,1-4H3.
What are the key properties of 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate?
3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate has a molecular weight of 814.36 g/mol, XLogP of 12.87, 45 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate is sourced from PubChem (CID 171073868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).