[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate

C51H93N3O4 — CID 164814196

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)CCN1CC(C)N(C)C(C)C1
InChIInChI=1S/C51H93N3O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-57-50(55)38-40-53(42-43-54-46-48(3)52(5)49(4)47-54)41-39-51(56)58-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48-49H,6-13,18-19,24-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyYHEVALRGAQFIJF-ZPPAUJSGSA-N
MW812.32 g/mol
LogP12.81
Rot. Bonds39

About [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate (PubChem CID 164814196) has the molecular formula C51H93N3O4 and a molecular weight of 812.32 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate
PubChem CID164814196
Molecular FormulaC51H93N3O4
Molecular Weight812.32 g/mol
Exact Mass811.72
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)CCN1CC(C)N(C)C(C)C1
InChIInChI=1S/C51H93N3O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-57-50(55)38-40-53(42-43-54-46-48(3)52(5)49(4)47-54)41-39-51(56)58-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48-49H,6-13,18-19,24-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyYHEVALRGAQFIJF-ZPPAUJSGSA-N
XLogP12.81
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.32
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate with MolForge

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Related Compounds

2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate (CID 164814196) is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)CCN1CC(C)N(C)C(C)C1.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate?
The InChIKey is YHEVALRGAQFIJF-ZPPAUJSGSA-N. The full InChI is InChI=1S/C51H93N3O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-57-50(55)38-40-53(42-43-54-46-48(3)52(5)49(4)47-54)41-39-51(56)58-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48-49H,6-13,18-19,24-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate has a molecular weight of 812.32 g/mol, XLogP of 12.81, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]amino]propanoate is sourced from PubChem (CID 164814196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).