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

C56H112N2O4 — CID 174324526

IUPAC2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CCC
InChIInChI=1S/C56H112N2O4/c1-7-13-17-21-24-26-27-29-32-37-43-54(42-36-31-28-25-22-18-14-8-2)52-62-56(60)45-48-58(50-49-57(12-6)46-11-5)47-39-33-38-44-55(59)61-51-53(40-34-20-16-10-4)41-35-30-23-19-15-9-3/h53-54H,7-52H2,1-6H3
InChIKeyPYYMQXXDVLHGSF-UHFFFAOYSA-N
MW877.52 g/mol
LogP16.85
Rot. Bonds51

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

2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate (PubChem CID 174324526) has the molecular formula C56H112N2O4 and a molecular weight of 877.52 g/mol. Its IUPAC name is 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
PubChem CID174324526
Molecular FormulaC56H112N2O4
Molecular Weight877.52 g/mol
Exact Mass876.86
IUPAC Name2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CCC
InChIInChI=1S/C56H112N2O4/c1-7-13-17-21-24-26-27-29-32-37-43-54(42-36-31-28-25-22-18-14-8-2)52-62-56(60)45-48-58(50-49-57(12-6)46-11-5)47-39-33-38-44-55(59)61-51-53(40-34-20-16-10-4)41-35-30-23-19-15-9-3/h53-54H,7-52H2,1-6H3
InChIKeyPYYMQXXDVLHGSF-UHFFFAOYSA-N
XLogP16.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.52
LogP ≤ 516.85
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-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
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-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate
CID 177165289

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate (CID 174324526) is 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate is CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CCC.
What is the InChIKey of 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate?
The InChIKey is PYYMQXXDVLHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N2O4/c1-7-13-17-21-24-26-27-29-32-37-43-54(42-36-31-28-25-22-18-14-8-2)52-62-56(60)45-48-58(50-49-57(12-6)46-11-5)47-39-33-38-44-55(59)61-51-53(40-34-20-16-10-4)41-35-30-23-19-15-9-3/h53-54H,7-52H2,1-6H3.
What are the key properties of 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate?
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate has a molecular weight of 877.52 g/mol, XLogP of 16.85, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate is sourced from PubChem (CID 174324526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).