[2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium

C82H166N6O13+6 — CID 10558535

IUPAC[2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(=O)OCC(COCC(COC(=O)C[N+](C)(C)CCCCCCCC)(COC(=O)C[N+](C)(C)CCCCCCCC)COC(=O)C[N+](C)(C)CCCCCCCC)(COC(=O)C[N+](C)(C)CCCCCCCC)COC(=O)C[N+](C)(C)CCCCCCCC
InChIInChI=1S/C82H166N6O13/c1-19-25-31-37-43-49-55-83(7,8)61-75(89)96-69-81(70-97-76(90)62-84(9,10)56-50-44-38-32-26-20-2,71-98-77(91)63-85(11,12)57-51-45-39-33-27-21-3)67-95-68-82(72-99-78(92)64-86(13,14)58-52-46-40-34-28-22-4,73-100-79(93)65-87(15,16)59-53-47-41-35-29-23-5)74-101-80(94)66-88(17,18)60-54-48-42-36-30-24-6/h19-74H2,1-18H3/q+6
InChIKeyMSFNJCQSPNEAAA-UHFFFAOYSA-N
MW1444.26 g/mol
LogP14.86
Rot. Bonds70

About [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium

[2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium (PubChem CID 10558535) has the molecular formula C82H166N6O13+6 and a molecular weight of 1444.26 g/mol. Its IUPAC name is [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium.

Molecular Properties

Compound Name[2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium
PubChem CID10558535
Molecular FormulaC82H166N6O13+6
Molecular Weight1444.26 g/mol
Exact Mass1443.25
IUPAC Name[2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(=O)OCC(COCC(COC(=O)C[N+](C)(C)CCCCCCCC)(COC(=O)C[N+](C)(C)CCCCCCCC)COC(=O)C[N+](C)(C)CCCCCCCC)(COC(=O)C[N+](C)(C)CCCCCCCC)COC(=O)C[N+](C)(C)CCCCCCCC
InChIInChI=1S/C82H166N6O13/c1-19-25-31-37-43-49-55-83(7,8)61-75(89)96-69-81(70-97-76(90)62-84(9,10)56-50-44-38-32-26-20-2,71-98-77(91)63-85(11,12)57-51-45-39-33-27-21-3)67-95-68-82(72-99-78(92)64-86(13,14)58-52-46-40-34-28-22-4,73-100-79(93)65-87(15,16)59-53-47-41-35-29-23-5)74-101-80(94)66-88(17,18)60-54-48-42-36-30-24-6/h19-74H2,1-18H3/q+6
InChIKeyMSFNJCQSPNEAAA-UHFFFAOYSA-N
XLogP14.86
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds70
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.26
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium with MolForge

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Related Compounds

(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
dodecyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 12573210
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride
CID 175685978
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[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
carboxymethyl-docosyl-dimethylazanium
CID 21149404
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium?
The IUPAC name of [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium (CID 10558535) is [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium.
What is the SMILES notation for [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium?
The canonical SMILES for [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)CC(=O)OCC(COCC(COC(=O)C[N+](C)(C)CCCCCCCC)(COC(=O)C[N+](C)(C)CCCCCCCC)COC(=O)C[N+](C)(C)CCCCCCCC)(COC(=O)C[N+](C)(C)CCCCCCCC)COC(=O)C[N+](C)(C)CCCCCCCC.
What is the InChIKey of [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium?
The InChIKey is MSFNJCQSPNEAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H166N6O13/c1-19-25-31-37-43-49-55-83(7,8)61-75(89)96-69-81(70-97-76(90)62-84(9,10)56-50-44-38-32-26-20-2,71-98-77(91)63-85(11,12)57-51-45-39-33-27-21-3)67-95-68-82(72-99-78(92)64-86(13,14)58-52-46-40-34-28-22-4,73-100-79(93)65-87(15,16)59-53-47-41-35-29-23-5)74-101-80(94)66-88(17,18)60-54-48-42-36-30-24-6/h19-74H2,1-18H3/q+6.
What are the key properties of [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium?
[2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium has a molecular weight of 1444.26 g/mol, XLogP of 14.86, 70 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium is sourced from PubChem (CID 10558535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).