2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate

C56H112N2O5 — CID 171073956

IUPAC2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCN(CC)CCO
InChIInChI=1S/C56H112N2O5/c1-6-11-15-19-22-24-25-27-30-35-42-54(41-34-29-26-23-20-16-12-7-2)52-63-56(61)44-48-58(47-38-46-57(10-5)49-50-59)45-37-31-36-43-55(60)62-51-53(39-32-18-14-9-4)40-33-28-21-17-13-8-3/h53-54,59H,6-52H2,1-5H3
InChIKeySEGAWJJEUNXASI-UHFFFAOYSA-N
MW893.52 g/mol
LogP15.82
Rot. Bonds52

About 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate

2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate (PubChem CID 171073956) has the molecular formula C56H112N2O5 and a molecular weight of 893.52 g/mol. Its IUPAC name is 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
PubChem CID171073956
Molecular FormulaC56H112N2O5
Molecular Weight893.52 g/mol
Exact Mass892.86
IUPAC Name2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCN(CC)CCO
InChIInChI=1S/C56H112N2O5/c1-6-11-15-19-22-24-25-27-30-35-42-54(41-34-29-26-23-20-16-12-7-2)52-63-56(61)44-48-58(47-38-46-57(10-5)49-50-59)45-37-31-36-43-55(60)62-51-53(39-32-18-14-9-4)40-33-28-21-17-13-8-3/h53-54,59H,6-52H2,1-5H3
InChIKeySEGAWJJEUNXASI-UHFFFAOYSA-N
XLogP15.82
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.52
LogP ≤ 515.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate with MolForge

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
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-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
CID 171107837
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate
CID 168857824
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 164717377

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate (CID 171073956) is 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate is CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCN(CC)CCO.
What is the InChIKey of 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate?
The InChIKey is SEGAWJJEUNXASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N2O5/c1-6-11-15-19-22-24-25-27-30-35-42-54(41-34-29-26-23-20-16-12-7-2)52-63-56(61)44-48-58(47-38-46-57(10-5)49-50-59)45-37-31-36-43-55(60)62-51-53(39-32-18-14-9-4)40-33-28-21-17-13-8-3/h53-54,59H,6-52H2,1-5H3.
What are the key properties of 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate?
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate has a molecular weight of 893.52 g/mol, XLogP of 15.82, 52 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate is sourced from PubChem (CID 171073956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).