bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride

C104H204Br3ClN4O16 — CID 159382151

IUPACbis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride
SMILESCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O)OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O.CCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O)OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O.[Br-].[Br-].[Br-].[Cl-]
InChIInChI=1S/2C52H102N2O8.3BrH.ClH/c2*1-8-9-10-11-12-13-14-15-16-21-26-31-36-41-52(61-50(57)39-34-29-24-19-17-22-27-32-37-42-53(4,5)44-46-59-48(2)55)62-51(58)40-35-30-25-20-18-23-28-33-38-43-54(6,7)45-47-60-49(3)56;;;;/h2*52H,8-47H2,1-7H3;4*1H/q2*+2;;;;/p-4
InChIKeyTZLXDFMDOCHVIG-UHFFFAOYSA-J
MW2041.95 g/mol
LogP13.94
Rot. Bonds92

About bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride

bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride (PubChem CID 159382151) has the molecular formula C104H204Br3ClN4O16 and a molecular weight of 2041.95 g/mol. Its IUPAC name is bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride.

Molecular Properties

Compound Namebis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride
PubChem CID159382151
Molecular FormulaC104H204Br3ClN4O16
Molecular Weight2041.95 g/mol
Exact Mass2037.25
IUPAC Namebis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride
SMILESCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O)OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O.CCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O)OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O.[Br-].[Br-].[Br-].[Cl-]
InChIInChI=1S/2C52H102N2O8.3BrH.ClH/c2*1-8-9-10-11-12-13-14-15-16-21-26-31-36-41-52(61-50(57)39-34-29-24-19-17-22-27-32-37-42-53(4,5)44-46-59-48(2)55)62-51(58)40-35-30-25-20-18-23-28-33-38-43-54(6,7)45-47-60-49(3)56;;;;/h2*52H,8-47H2,1-7H3;4*1H/q2*+2;;;;/p-4
InChIKeyTZLXDFMDOCHVIG-UHFFFAOYSA-J
XLogP13.94
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds92
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002041.95
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
CID 161241029
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
1-acetyloxydecyl heptanoate
CID 87914473
2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium;methane;dichloride
CID 159316131
1-octadecanoyloxyoctyl octadecanoate
CID 140629653

Frequently Asked Questions

What is the IUPAC name of bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride?
The IUPAC name of bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride (CID 159382151) is bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride.
What is the SMILES notation for bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride?
The canonical SMILES for bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride is CCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O)OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O.CCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O)OC(=O)CCCCCCCCCCC[N+](C)(C)CCOC(C)=O.[Br-].[Br-].[Br-].[Cl-].
What is the InChIKey of bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride?
The InChIKey is TZLXDFMDOCHVIG-UHFFFAOYSA-J. The full InChI is InChI=1S/2C52H102N2O8.3BrH.ClH/c2*1-8-9-10-11-12-13-14-15-16-21-26-31-36-41-52(61-50(57)39-34-29-24-19-17-22-27-32-37-42-53(4,5)44-46-59-48(2)55)62-51(58)40-35-30-25-20-18-23-28-33-38-43-54(6,7)45-47-60-49(3)56;;;;/h2*52H,8-47H2,1-7H3;4*1H/q2*+2;;;;/p-4.
What are the key properties of bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride?
bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride has a molecular weight of 2041.95 g/mol, XLogP of 13.94, 92 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetyloxyethyl-[12-[1-[12-[2-acetyloxyethyl(dimethyl)azaniumyl]dodecanoyloxy]hexadecoxy]-12-oxododecyl]-dimethylazanium);tribromide;chloride is sourced from PubChem (CID 159382151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).