[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

C75H135N3O6 — CID 169317444

IUPAC[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
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCN(CCO)CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)C1CCCCC1)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C75H135N3O6/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-39-48-59-74(81)83-68-71(69-84-75(82)60-49-40-37-35-33-31-29-27-25-23-21-18-14-10-6-2)55-50-52-62-78(72-56-45-41-46-57-72)64-63-77(65-66-79)61-51-42-47-58-73(80)76-67-70(53-43-16-12-8-4)54-44-38-19-15-11-7-3/h9-10,13-14,20-23,26-29,70-72,79H,5-8,11-12,15-19,24-25,30-69H2,1-4H3,(H,76,80)/b13-9-,14-10-,22-20-,23-21-,28-26-,29-27-
InChIKeyRUFQFKHODYQBNV-WAOOYLITSA-N
MW1174.92 g/mol
LogP19.98
Rot. Bonds61

About [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

[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 (PubChem CID 169317444) has the molecular formula C75H135N3O6 and a molecular weight of 1174.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169317444
Molecular FormulaC75H135N3O6
Molecular Weight1174.92 g/mol
Exact Mass1174.04
IUPAC Name[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
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCN(CCO)CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)C1CCCCC1)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C75H135N3O6/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-39-48-59-74(81)83-68-71(69-84-75(82)60-49-40-37-35-33-31-29-27-25-23-21-18-14-10-6-2)55-50-52-62-78(72-56-45-41-46-57-72)64-63-77(65-66-79)61-51-42-47-58-73(80)76-67-70(53-43-16-12-8-4)54-44-38-19-15-11-7-3/h9-10,13-14,20-23,26-29,70-72,79H,5-8,11-12,15-19,24-25,30-69H2,1-4H3,(H,76,80)/b13-9-,14-10-,22-20-,23-21-,28-26-,29-27-
InChIKeyRUFQFKHODYQBNV-WAOOYLITSA-N
XLogP19.98
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds61
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.92
LogP ≤ 519.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367621
[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367496
[(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-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate
CID 170198617
6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
CID 164773663
methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate
CID 167171967
5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate
CID 169317571

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCN(CCO)CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)C1CCCCC1)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [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?
The InChIKey is RUFQFKHODYQBNV-WAOOYLITSA-N. The full InChI is InChI=1S/C75H135N3O6/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-39-48-59-74(81)83-68-71(69-84-75(82)60-49-40-37-35-33-31-29-27-25-23-21-18-14-10-6-2)55-50-52-62-78(72-56-45-41-46-57-72)64-63-77(65-66-79)61-51-42-47-58-73(80)76-67-70(53-43-16-12-8-4)54-44-38-19-15-11-7-3/h9-10,13-14,20-23,26-29,70-72,79H,5-8,11-12,15-19,24-25,30-69H2,1-4H3,(H,76,80)/b13-9-,14-10-,22-20-,23-21-,28-26-,29-27-.
What are the key properties of [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?
[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 has a molecular weight of 1174.92 g/mol, XLogP of 19.98, 61 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 169317444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).