[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium

C62H130N2O6+2 — CID 100954703

IUPAC[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium
SMILESCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CC(O)COCCOCCOCCOCC(O)C[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C62H130N2O6/c1-7-11-15-19-23-27-31-35-39-43-47-63(5,48-44-40-36-32-28-24-20-16-12-8-2)57-61(65)59-69-55-53-67-51-52-68-54-56-70-60-62(66)58-64(6,49-45-41-37-33-29-25-21-17-13-9-3)50-46-42-38-34-30-26-22-18-14-10-4/h61-62,65-66H,7-60H2,1-6H3/q+2
InChIKeyIHORDAJJKZIMLA-UHFFFAOYSA-N
MW999.73 g/mol
LogP16.35
Rot. Bonds61

About [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium

[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium (PubChem CID 100954703) has the molecular formula C62H130N2O6+2 and a molecular weight of 999.73 g/mol. Its IUPAC name is [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium.

Molecular Properties

Compound Name[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium
PubChem CID100954703
Molecular FormulaC62H130N2O6+2
Molecular Weight999.73 g/mol
Exact Mass998.99
IUPAC Name[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium
SMILESCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CC(O)COCCOCCOCCOCC(O)C[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C62H130N2O6/c1-7-11-15-19-23-27-31-35-39-43-47-63(5,48-44-40-36-32-28-24-20-16-12-8-2)57-61(65)59-69-55-53-67-51-52-68-54-56-70-60-62(66)58-64(6,49-45-41-37-33-29-25-21-17-13-9-3)50-46-42-38-34-30-26-22-18-14-10-4/h61-62,65-66H,7-60H2,1-6H3/q+2
InChIKeyIHORDAJJKZIMLA-UHFFFAOYSA-N
XLogP16.35
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds61
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.73
LogP ≤ 516.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
CID 139898647
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
bis(2-hydroxybutyl)-methyl-octylazanium chloride
CID 139655642
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium?
The IUPAC name of [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium (CID 100954703) is [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium.
What is the SMILES notation for [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium?
The canonical SMILES for [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium is CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CC(O)COCCOCCOCCOCC(O)C[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium?
The InChIKey is IHORDAJJKZIMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H130N2O6/c1-7-11-15-19-23-27-31-35-39-43-47-63(5,48-44-40-36-32-28-24-20-16-12-8-2)57-61(65)59-69-55-53-67-51-52-68-54-56-70-60-62(66)58-64(6,49-45-41-37-33-29-25-21-17-13-9-3)50-46-42-38-34-30-26-22-18-14-10-4/h61-62,65-66H,7-60H2,1-6H3/q+2.
What are the key properties of [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium?
[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium has a molecular weight of 999.73 g/mol, XLogP of 16.35, 61 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium is sourced from PubChem (CID 100954703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).