6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate

C53H103NO6 — CID 170022954

IUPAC6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
SMILESCCCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC(=O)OCCC
InChIInChI=1S/C53H103NO6/c1-6-11-15-19-21-22-24-32-41-50(39-30-18-14-9-4)53(57)60-48-36-28-26-34-44-54(45-37-42-51(55)58-46-10-5)43-33-25-27-35-47-59-52(56)49(38-29-17-13-8-3)40-31-23-20-16-12-7-2/h49-50H,6-48H2,1-5H3
InChIKeyPCQFOHRXLNTKKP-UHFFFAOYSA-N
MW850.41 g/mol
LogP15.68
Rot. Bonds48

About 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate

6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate (PubChem CID 170022954) has the molecular formula C53H103NO6 and a molecular weight of 850.41 g/mol. Its IUPAC name is 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate.

Molecular Properties

Compound Name6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
PubChem CID170022954
Molecular FormulaC53H103NO6
Molecular Weight850.41 g/mol
Exact Mass849.78
IUPAC Name6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
SMILESCCCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC(=O)OCCC
InChIInChI=1S/C53H103NO6/c1-6-11-15-19-21-22-24-32-41-50(39-30-18-14-9-4)53(57)60-48-36-28-26-34-44-54(45-37-42-51(55)58-46-10-5)43-33-25-27-35-47-59-52(56)49(38-29-17-13-8-3)40-31-23-20-16-12-7-2/h49-50H,6-48H2,1-5H3
InChIKeyPCQFOHRXLNTKKP-UHFFFAOYSA-N
XLogP15.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.41
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168878532
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate?
The IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate (CID 170022954) is 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate.
What is the SMILES notation for 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate?
The canonical SMILES for 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate is CCCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC(=O)OCCC.
What is the InChIKey of 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate?
The InChIKey is PCQFOHRXLNTKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H103NO6/c1-6-11-15-19-21-22-24-32-41-50(39-30-18-14-9-4)53(57)60-48-36-28-26-34-44-54(45-37-42-51(55)58-46-10-5)43-33-25-27-35-47-59-52(56)49(38-29-17-13-8-3)40-31-23-20-16-12-7-2/h49-50H,6-48H2,1-5H3.
What are the key properties of 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate?
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate has a molecular weight of 850.41 g/mol, XLogP of 15.68, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate is sourced from PubChem (CID 170022954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).