[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate

C52H93NO7S — CID 169317572

IUPAC[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCOS(C)(=O)=O)C1CCCCC1)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C52H93NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35-42-51(54)58-47-49(39-37-38-44-53(45-46-60-61(3,56)57)50-40-33-32-34-41-50)48-59-52(55)43-36-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,49-50H,4-11,16-17,22-48H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyFXALEBFQOZTVHB-QYCRHRGJSA-N
MW876.38 g/mol
LogP14.10
Rot. Bonds42

About [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate

[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 169317572) has the molecular formula C52H93NO7S and a molecular weight of 876.38 g/mol. Its IUPAC name is [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID169317572
Molecular FormulaC52H93NO7S
Molecular Weight876.38 g/mol
Exact Mass875.67
IUPAC Name[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCOS(C)(=O)=O)C1CCCCC1)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C52H93NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35-42-51(54)58-47-49(39-37-38-44-53(45-46-60-61(3,56)57)50-40-33-32-34-41-50)48-59-52(55)43-36-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,49-50H,4-11,16-17,22-48H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyFXALEBFQOZTVHB-QYCRHRGJSA-N
XLogP14.10
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.38
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317432
[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl] 6-[2-[cyclohexyl-[6-[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enoxy]-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317376
[6-[cyclohexyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317444
[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 169317480
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 171770888
[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367496
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(3-methylsulfonyloxypropyl)amino]hexanoate
CID 176870498
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404

Frequently Asked Questions

What is the IUPAC name of [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 169317572) is [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCOS(C)(=O)=O)C1CCCCC1)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is FXALEBFQOZTVHB-QYCRHRGJSA-N. The full InChI is InChI=1S/C52H93NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35-42-51(54)58-47-49(39-37-38-44-53(45-46-60-61(3,56)57)50-40-33-32-34-41-50)48-59-52(55)43-36-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,49-50H,4-11,16-17,22-48H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 876.38 g/mol, XLogP of 14.10, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 169317572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).