2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate

C54H108N2O4 — CID 167405001

IUPAC2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(C)C
InChIInChI=1S/C54H108N2O4/c1-7-11-15-19-21-22-26-34-42-52(40-32-18-14-10-4)50-60-54(58)44-36-28-24-30-38-46-56(48-47-55(5)6)45-37-29-23-27-35-43-53(57)59-49-51(39-31-17-13-9-3)41-33-25-20-16-12-8-2/h51-52H,7-50H2,1-6H3
InChIKeyWAPOEDNPRRTFSI-UHFFFAOYSA-N
MW849.47 g/mol
LogP16.07
Rot. Bonds49

About 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate

2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate (PubChem CID 167405001) has the molecular formula C54H108N2O4 and a molecular weight of 849.47 g/mol. Its IUPAC name is 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
PubChem CID167405001
Molecular FormulaC54H108N2O4
Molecular Weight849.47 g/mol
Exact Mass848.83
IUPAC Name2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(C)C
InChIInChI=1S/C54H108N2O4/c1-7-11-15-19-21-22-26-34-42-52(40-32-18-14-10-4)50-60-54(58)44-36-28-24-30-38-46-56(48-47-55(5)6)45-37-29-23-27-35-43-53(57)59-49-51(39-31-17-13-9-3)41-33-25-20-16-12-8-2/h51-52H,7-50H2,1-6H3
InChIKeyWAPOEDNPRRTFSI-UHFFFAOYSA-N
XLogP16.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.47
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate
CID 156805406
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
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
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 142457216
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate?
The IUPAC name of 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate (CID 167405001) is 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate.
What is the SMILES notation for 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate?
The canonical SMILES for 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate is CCCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(C)C.
What is the InChIKey of 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate?
The InChIKey is WAPOEDNPRRTFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108N2O4/c1-7-11-15-19-21-22-26-34-42-52(40-32-18-14-10-4)50-60-54(58)44-36-28-24-30-38-46-56(48-47-55(5)6)45-37-29-23-27-35-43-53(57)59-49-51(39-31-17-13-9-3)41-33-25-20-16-12-8-2/h51-52H,7-50H2,1-6H3.
What are the key properties of 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate?
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate has a molecular weight of 849.47 g/mol, XLogP of 16.07, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 167405001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).