6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate

C50H97NO5S — CID 168878532

IUPAC6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=S)C(CCCCCC)CCCCCCCC)CCCC(=O)OCC
InChIInChI=1S/C50H97NO5S/c1-6-11-15-19-21-29-37-46(36-27-17-13-8-3)49(53)55-44-33-25-23-31-41-51(43-35-40-48(52)54-10-5)42-32-24-26-34-45-56-50(57)47(38-28-18-14-9-4)39-30-22-20-16-12-7-2/h46-47H,6-45H2,1-5H3
InChIKeyAEVGPOXJBJDARL-UHFFFAOYSA-N
MW824.39 g/mol
LogP15.31
Rot. Bonds45

About 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate

6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate (PubChem CID 168878532) has the molecular formula C50H97NO5S and a molecular weight of 824.39 g/mol. Its IUPAC name is 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate
PubChem CID168878532
Molecular FormulaC50H97NO5S
Molecular Weight824.39 g/mol
Exact Mass823.71
IUPAC Name6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=S)C(CCCCCC)CCCCCCCC)CCCC(=O)OCC
InChIInChI=1S/C50H97NO5S/c1-6-11-15-19-21-29-37-46(36-27-17-13-8-3)49(53)55-44-33-25-23-31-41-51(43-35-40-48(52)54-10-5)42-32-24-26-34-45-56-50(57)47(38-28-18-14-9-4)39-30-22-20-16-12-7-2/h46-47H,6-45H2,1-5H3
InChIKeyAEVGPOXJBJDARL-UHFFFAOYSA-N
XLogP15.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.39
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate with MolForge

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Related Compounds

6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
[1-[6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanoyloxy)hexyl]amino]hexoxy]-2-hexyldecylidene]oxidanium
CID 176691211
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
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-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
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
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate (CID 168878532) is 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=S)C(CCCCCC)CCCCCCCC)CCCC(=O)OCC.
What is the InChIKey of 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
The InChIKey is AEVGPOXJBJDARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H97NO5S/c1-6-11-15-19-21-29-37-46(36-27-17-13-8-3)49(53)55-44-33-25-23-31-41-51(43-35-40-48(52)54-10-5)42-32-24-26-34-45-56-50(57)47(38-28-18-14-9-4)39-30-22-20-16-12-7-2/h46-47H,6-45H2,1-5H3.
What are the key properties of 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 824.39 g/mol, XLogP of 15.31, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxy-4-oxobutyl)-[6-(2-hexyldecanethioyloxy)hexyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 168878532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).