[(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride

C63H120ClNO4 — CID 134205144

IUPAC[(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCC[N+](C)(C)C)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C63H120NO4.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-63(57-53-58-64(4,5)6,59-67-61(65)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)60-68-62(66)55-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h28-33H,7-27,34-60H2,1-6H3;1H/q+1;/p-1/b31-28-,32-29-,33-30-;
InChIKeyXAIPBVUFOUMCCD-WRNPNSOXSA-M
MW991.11 g/mol
LogP17.05
Rot. Bonds54

About [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride

[(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride (PubChem CID 134205144) has the molecular formula C63H120ClNO4 and a molecular weight of 991.11 g/mol. Its IUPAC name is [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride
PubChem CID134205144
Molecular FormulaC63H120ClNO4
Molecular Weight991.11 g/mol
Exact Mass989.89
IUPAC Name[(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCC[N+](C)(C)C)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C63H120NO4.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-63(57-53-58-64(4,5)6,59-67-61(65)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)60-68-62(66)55-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h28-33H,7-27,34-60H2,1-6H3;1H/q+1;/p-1/b31-28-,32-29-,33-30-;
InChIKeyXAIPBVUFOUMCCD-WRNPNSOXSA-M
XLogP17.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds54
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.11
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium
CID 134205304
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
CID 137356256
[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
CID 134205318
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium
CID 134205155
[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate
CID 154338142
[(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 137355845
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995
trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
CID 58233659

Frequently Asked Questions

What is the IUPAC name of [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride?
The IUPAC name of [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride (CID 134205144) is [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride.
What is the SMILES notation for [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride?
The canonical SMILES for [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCC(CCC[N+](C)(C)C)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride?
The InChIKey is XAIPBVUFOUMCCD-WRNPNSOXSA-M. The full InChI is InChI=1S/C63H120NO4.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-63(57-53-58-64(4,5)6,59-67-61(65)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)60-68-62(66)55-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h28-33H,7-27,34-60H2,1-6H3;1H/q+1;/p-1/b31-28-,32-29-,33-30-;.
What are the key properties of [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride?
[(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride has a molecular weight of 991.11 g/mol, XLogP of 17.05, 54 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride is sourced from PubChem (CID 134205144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).