[1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate

C49H95NO4S — CID 170771323

IUPAC[1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate
SMILESCCCCCCCCC(C)(C)CC(C)(C)CCCCC(=O)OCC(CN1CCSCC1)OC(=O)CCCCCCCCC(C)(C)CC(C)(C)CCCCCC
InChIInChI=1S/C49H95NO4S/c1-11-13-15-17-21-26-32-48(7,8)42-49(9,10)34-28-24-29-44(51)53-40-43(39-50-35-37-55-38-36-50)54-45(52)30-23-20-18-19-22-27-33-47(5,6)41-46(3,4)31-25-16-14-12-2/h43H,11-42H2,1-10H3
InChIKeyFUJXYPPQIBYXAE-UHFFFAOYSA-N
MW794.37 g/mol
LogP14.78
Rot. Bonds35

About [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate

[1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate (PubChem CID 170771323) has the molecular formula C49H95NO4S and a molecular weight of 794.37 g/mol. Its IUPAC name is [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate.

Molecular Properties

Compound Name[1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate
PubChem CID170771323
Molecular FormulaC49H95NO4S
Molecular Weight794.37 g/mol
Exact Mass793.70
IUPAC Name[1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate
SMILESCCCCCCCCC(C)(C)CC(C)(C)CCCCC(=O)OCC(CN1CCSCC1)OC(=O)CCCCCCCCC(C)(C)CC(C)(C)CCCCCC
InChIInChI=1S/C49H95NO4S/c1-11-13-15-17-21-26-32-48(7,8)42-49(9,10)34-28-24-29-44(51)53-40-43(39-50-35-37-55-38-36-50)54-45(52)30-23-20-18-19-22-27-33-47(5,6)41-46(3,4)31-25-16-14-12-2/h43H,11-42H2,1-10H3
InChIKeyFUJXYPPQIBYXAE-UHFFFAOYSA-N
XLogP14.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.37
LogP ≤ 514.78
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-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate
CID 170771340
(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate
CID 170771315
(2-henicosanoyloxy-3-heptadecanoyloxypropyl) nonacosanoate
CID 165212154
[(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 131812265
2,3-di(pentadecanoyloxy)propyl heptatriacontanoate
CID 165304685
[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
CID 131771005
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 56937701
2,3-di(dodecanoyloxy)propyl icosanoate
CID 138287956
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 91865745
[(2R)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] docosanoate
CID 56937977
(2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate
CID 165269696
2,3-di(octanoyloxy)propyl icosanoate
CID 86201000

Frequently Asked Questions

What is the IUPAC name of [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate?
The IUPAC name of [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate (CID 170771323) is [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate.
What is the SMILES notation for [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate?
The canonical SMILES for [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate is CCCCCCCCC(C)(C)CC(C)(C)CCCCC(=O)OCC(CN1CCSCC1)OC(=O)CCCCCCCCC(C)(C)CC(C)(C)CCCCCC.
What is the InChIKey of [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate?
The InChIKey is FUJXYPPQIBYXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO4S/c1-11-13-15-17-21-26-32-48(7,8)42-49(9,10)34-28-24-29-44(51)53-40-43(39-50-35-37-55-38-36-50)54-45(52)30-23-20-18-19-22-27-33-47(5,6)41-46(3,4)31-25-16-14-12-2/h43H,11-42H2,1-10H3.
What are the key properties of [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate?
[1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate has a molecular weight of 794.37 g/mol, XLogP of 14.78, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate is sourced from PubChem (CID 170771323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).