2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate

C48H95NO7S — CID 176870498

IUPAC2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCOS(C)(=O)=O
InChIInChI=1S/C48H95NO7S/c1-6-10-14-18-20-26-35-45(33-24-16-12-8-3)43-54-47(50)37-28-22-30-39-49(41-32-42-56-57(5,52)53)40-31-23-29-38-48(51)55-44-46(34-25-17-13-9-4)36-27-21-19-15-11-7-2/h45-46H,6-44H2,1-5H3
InChIKeyXQUSYGXFWQPRET-UHFFFAOYSA-N
MW830.35 g/mol
LogP13.54
Rot. Bonds45

About 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate (PubChem CID 176870498) has the molecular formula C48H95NO7S and a molecular weight of 830.35 g/mol. Its IUPAC name is 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate
PubChem CID176870498
Molecular FormulaC48H95NO7S
Molecular Weight830.35 g/mol
Exact Mass829.68
IUPAC Name2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCOS(C)(=O)=O
InChIInChI=1S/C48H95NO7S/c1-6-10-14-18-20-26-35-45(33-24-16-12-8-3)43-54-47(50)37-28-22-30-39-49(41-32-42-56-57(5,52)53)40-31-23-29-38-48(51)55-44-46(34-25-17-13-9-4)36-27-21-19-15-11-7-2/h45-46H,6-44H2,1-5H3
InChIKeyXQUSYGXFWQPRET-UHFFFAOYSA-N
XLogP13.54
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.35
LogP ≤ 513.54
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 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate
CID 135358355
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-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 142457216
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate (CID 176870498) is 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCOS(C)(=O)=O.
What is the InChIKey of 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate?
The InChIKey is XQUSYGXFWQPRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO7S/c1-6-10-14-18-20-26-35-45(33-24-16-12-8-3)43-54-47(50)37-28-22-30-39-49(41-32-42-56-57(5,52)53)40-31-23-29-38-48(51)55-44-46(34-25-17-13-9-4)36-27-21-19-15-11-7-2/h45-46H,6-44H2,1-5H3.
What are the key properties of 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate?
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate has a molecular weight of 830.35 g/mol, XLogP of 13.54, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate is sourced from PubChem (CID 176870498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).