2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate

C57H114N2O3 — CID 156805406

IUPAC2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate
SMILESC=C(CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN(C)C)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C57H114N2O3/c1-8-12-16-20-24-26-30-37-44-55(43-35-28-22-18-14-10-3)52-61-54(5)42-34-32-40-48-59(51-50-58(6)7)49-41-33-39-47-57(60)62-53-56(45-36-29-23-19-15-11-4)46-38-31-27-25-21-17-13-9-2/h55-56H,5,8-53H2,1-4,6-7H3
InChIKeyFEFAWHGOGQTQAC-UHFFFAOYSA-N
MW875.55 g/mol
LogP17.84
Rot. Bonds52

About 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate

2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate (PubChem CID 156805406) has the molecular formula C57H114N2O3 and a molecular weight of 875.55 g/mol. Its IUPAC name is 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate.

Molecular Properties

Compound Name2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate
PubChem CID156805406
Molecular FormulaC57H114N2O3
Molecular Weight875.55 g/mol
Exact Mass874.88
IUPAC Name2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate
SMILESC=C(CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN(C)C)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C57H114N2O3/c1-8-12-16-20-24-26-30-37-44-55(43-35-28-22-18-14-10-3)52-61-54(5)42-34-32-40-48-59(51-50-58(6)7)49-41-33-39-47-57(60)62-53-56(45-36-29-23-19-15-11-4)46-38-31-27-25-21-17-13-9-2/h55-56H,5,8-53H2,1-4,6-7H3
InChIKeyFEFAWHGOGQTQAC-UHFFFAOYSA-N
XLogP17.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.55
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate with MolForge

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Related Compounds

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
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
CID 171107837
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
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

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate?
The IUPAC name of 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate (CID 156805406) is 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate.
What is the SMILES notation for 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate?
The canonical SMILES for 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate is C=C(CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN(C)C)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate?
The InChIKey is FEFAWHGOGQTQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114N2O3/c1-8-12-16-20-24-26-30-37-44-55(43-35-28-22-18-14-10-3)52-61-54(5)42-34-32-40-48-59(51-50-58(6)7)49-41-33-39-47-57(60)62-53-56(45-36-29-23-19-15-11-4)46-38-31-27-25-21-17-13-9-2/h55-56H,5,8-53H2,1-4,6-7H3.
What are the key properties of 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate?
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate has a molecular weight of 875.55 g/mol, XLogP of 17.84, 52 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate is sourced from PubChem (CID 156805406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).