[1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride

C61H120ClNO6 — CID 134205241

IUPAC[1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C61H120NO6.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(63)66-55-61(62(4,5)6,56-67-59(64)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)57-68-60(65)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h7-57H2,1-6H3;1H/q+1;/p-1
InChIKeyARUYDGGLUPZZII-UHFFFAOYSA-M
MW999.08 g/mol
LogP15.85
Rot. Bonds55

About [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride

[1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride (PubChem CID 134205241) has the molecular formula C61H120ClNO6 and a molecular weight of 999.08 g/mol. Its IUPAC name is [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride.

Molecular Properties

Compound Name[1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride
PubChem CID134205241
Molecular FormulaC61H120ClNO6
Molecular Weight999.08 g/mol
Exact Mass997.88
IUPAC Name[1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C61H120NO6.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(63)66-55-61(62(4,5)6,56-67-59(64)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)57-68-60(65)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h7-57H2,1-6H3;1H/q+1;/p-1
InChIKeyARUYDGGLUPZZII-UHFFFAOYSA-M
XLogP15.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.08
LogP ≤ 515.85
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': '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
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
CID 137356256
[1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium
CID 146652672
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008

Frequently Asked Questions

What is the IUPAC name of [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride?
The IUPAC name of [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride (CID 134205241) is [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride.
What is the SMILES notation for [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride?
The canonical SMILES for [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)[N+](C)(C)C.[Cl-].
What is the InChIKey of [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride?
The InChIKey is ARUYDGGLUPZZII-UHFFFAOYSA-M. The full InChI is InChI=1S/C61H120NO6.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(63)66-55-61(62(4,5)6,56-67-59(64)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)57-68-60(65)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h7-57H2,1-6H3;1H/q+1;/p-1.
What are the key properties of [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride?
[1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride has a molecular weight of 999.08 g/mol, XLogP of 15.85, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-di(octadecanoyloxy)-2-(octadecanoyloxymethyl)propan-2-yl]-trimethylazanium chloride is sourced from PubChem (CID 134205241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).