2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate

C53H105NO7S — CID 135358355

IUPAC2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCOS(C)(=O)=O
InChIInChI=1S/C53H105NO7S/c1-6-10-14-18-22-30-40-50(38-28-16-12-8-3)48-59-52(55)42-32-24-20-26-34-44-54(46-36-37-47-61-62(5,57)58)45-35-27-21-25-33-43-53(56)60-49-51(39-29-17-13-9-4)41-31-23-19-15-11-7-2/h50-51H,6-49H2,1-5H3
InChIKeyFDOUWDBHRUIQHK-UHFFFAOYSA-N
MW900.49 g/mol
LogP15.49
Rot. Bonds50

About 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate (PubChem CID 135358355) has the molecular formula C53H105NO7S and a molecular weight of 900.49 g/mol. Its IUPAC name is 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate
PubChem CID135358355
Molecular FormulaC53H105NO7S
Molecular Weight900.49 g/mol
Exact Mass899.76
IUPAC Name2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCOS(C)(=O)=O
InChIInChI=1S/C53H105NO7S/c1-6-10-14-18-22-30-40-50(38-28-16-12-8-3)48-59-52(55)42-32-24-20-26-34-44-54(46-36-37-47-61-62(5,57)58)45-35-27-21-25-33-43-53(56)60-49-51(39-29-17-13-9-4)41-31-23-19-15-11-7-2/h50-51H,6-49H2,1-5H3
InChIKeyFDOUWDBHRUIQHK-UHFFFAOYSA-N
XLogP15.49
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.49
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate
CID 176870498
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
CID 161055065
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate
CID 177093555
2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 142457216

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate?
The IUPAC name of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate (CID 135358355) is 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate.
What is the SMILES notation for 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate?
The canonical SMILES for 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCOS(C)(=O)=O.
What is the InChIKey of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate?
The InChIKey is FDOUWDBHRUIQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H105NO7S/c1-6-10-14-18-22-30-40-50(38-28-16-12-8-3)48-59-52(55)42-32-24-20-26-34-44-54(46-36-37-47-61-62(5,57)58)45-35-27-21-25-33-43-53(56)60-49-51(39-29-17-13-9-4)41-31-23-19-15-11-7-2/h50-51H,6-49H2,1-5H3.
What are the key properties of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate?
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate has a molecular weight of 900.49 g/mol, XLogP of 15.49, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate is sourced from PubChem (CID 135358355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).