[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate

C76H145N3O6 — CID 169317480

IUPAC[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCN(CCO)CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)C1CCCCCCC1)COC(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C76H145N3O6/c1-6-11-16-21-24-25-26-27-28-29-30-31-32-38-47-59-75(82)84-68-72(69-85-76(83)66-70(51-40-19-14-9-4)52-42-34-22-17-12-7-2)55-48-50-61-79(73-56-44-36-33-37-45-57-73)63-62-78(64-65-80)60-49-39-46-58-74(81)77-67-71(53-41-20-15-10-5)54-43-35-23-18-13-8-3/h24-25,27-28,70-73,80H,6-23,26,29-69H2,1-5H3,(H,77,81)/b25-24-,28-27-
InChIKeyXQVTWUMKGWSGPU-WGSVINMHSA-N
MW1197.01 g/mol
LogP21.12
Rot. Bonds63

About [6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate

[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 169317480) has the molecular formula C76H145N3O6 and a molecular weight of 1197.01 g/mol. Its IUPAC name is [6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID169317480
Molecular FormulaC76H145N3O6
Molecular Weight1197.01 g/mol
Exact Mass1196.11
IUPAC Name[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCN(CCO)CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)C1CCCCCCC1)COC(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C76H145N3O6/c1-6-11-16-21-24-25-26-27-28-29-30-31-32-38-47-59-75(82)84-68-72(69-85-76(83)66-70(51-40-19-14-9-4)52-42-34-22-17-12-7-2)55-48-50-61-79(73-56-44-36-33-37-45-57-73)63-62-78(64-65-80)60-49-39-46-58-74(81)77-67-71(53-41-20-15-10-5)54-43-35-23-18-13-8-3/h24-25,27-28,70-73,80H,6-23,26,29-69H2,1-5H3,(H,77,81)/b25-24-,28-27-
InChIKeyXQVTWUMKGWSGPU-WGSVINMHSA-N
XLogP21.12
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds63
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.01
LogP ≤ 521.12
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-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[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-[[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
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168858066
[(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
5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate
CID 169317571
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-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855

Frequently Asked Questions

What is the IUPAC name of [6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [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) is [6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCN(CCO)CCCCCC(=O)NCC(CCCCCC)CCCCCCCC)C1CCCCCCC1)COC(=O)CC(CCCCCC)CCCCCCCC.
What is the InChIKey of [6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is XQVTWUMKGWSGPU-WGSVINMHSA-N. The full InChI is InChI=1S/C76H145N3O6/c1-6-11-16-21-24-25-26-27-28-29-30-31-32-38-47-59-75(82)84-68-72(69-85-76(83)66-70(51-40-19-14-9-4)52-42-34-22-17-12-7-2)55-48-50-61-79(73-56-44-36-33-37-45-57-73)63-62-78(64-65-80)60-49-39-46-58-74(81)77-67-71(53-41-20-15-10-5)54-43-35-23-18-13-8-3/h24-25,27-28,70-73,80H,6-23,26,29-69H2,1-5H3,(H,77,81)/b25-24-,28-27-.
What are the key properties of [6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate?
[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1197.01 g/mol, XLogP of 21.12, 63 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 169317480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).