trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride

C57H108ClNO6 — CID 137356256

IUPACtrimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCCCCCCCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C57H108NO6.ClH/c1-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(60)63-52-57(58(4,5)6,51-62-54(59)48-45-42-39-36-33-24-21-18-15-12-9-3)53-64-56(61)50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-2;/h27-30H,7-26,31-53H2,1-6H3;1H/q+1;/p-1/b29-27-,30-28-;
InChIKeyVEDBFRQFAHCVMH-LDGJBPOVSA-M
MW938.94 g/mol
LogP13.84
Rot. Bonds49

About trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride

trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride (PubChem CID 137356256) has the molecular formula C57H108ClNO6 and a molecular weight of 938.94 g/mol. Its IUPAC name is trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
PubChem CID137356256
Molecular FormulaC57H108ClNO6
Molecular Weight938.94 g/mol
Exact Mass937.79
IUPAC Nametrimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCCCCCCCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C57H108NO6.ClH/c1-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(60)63-52-57(58(4,5)6,51-62-54(59)48-45-42-39-36-33-24-21-18-15-12-9-3)53-64-56(61)50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-2;/h27-30H,7-26,31-53H2,1-6H3;1H/q+1;/p-1/b29-27-,30-28-;
InChIKeyVEDBFRQFAHCVMH-LDGJBPOVSA-M
XLogP13.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.94
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
CID 134205318
[1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium
CID 146652672
[1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride
CID 134205241
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[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
[(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride
CID 134205144
trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium
CID 134205304
2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
[1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium
CID 134226558
ethyl (Z)-icos-9-enoate
CID 72941815

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride?
The IUPAC name of trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride (CID 137356256) is trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride.
What is the SMILES notation for trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride?
The canonical SMILES for trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCCCCCCCC)[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride?
The InChIKey is VEDBFRQFAHCVMH-LDGJBPOVSA-M. The full InChI is InChI=1S/C57H108NO6.ClH/c1-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(60)63-52-57(58(4,5)6,51-62-54(59)48-45-42-39-36-33-24-21-18-15-12-9-3)53-64-56(61)50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-2;/h27-30H,7-26,31-53H2,1-6H3;1H/q+1;/p-1/b29-27-,30-28-;.
What are the key properties of trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride?
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride has a molecular weight of 938.94 g/mol, XLogP of 13.84, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride is sourced from PubChem (CID 137356256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).