2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium

C44H94N2O4S+2 — CID 87317186

IUPAC2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCOS(=O)(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H94N2O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(3,4)41-43-49-51(47,48)50-44-42-46(5,6)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-44H2,1-6H3/q+2
InChIKeyYCACBVURBRMABJ-UHFFFAOYSA-N
MW747.31 g/mol
LogP12.94
Rot. Bonds42

About 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium

2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium (PubChem CID 87317186) has the molecular formula C44H94N2O4S+2 and a molecular weight of 747.31 g/mol. Its IUPAC name is 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium
PubChem CID87317186
Molecular FormulaC44H94N2O4S+2
Molecular Weight747.31 g/mol
Exact Mass746.69
IUPAC Name2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCOS(=O)(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H94N2O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(3,4)41-43-49-51(47,48)50-44-42-46(5,6)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-44H2,1-6H3/q+2
InChIKeyYCACBVURBRMABJ-UHFFFAOYSA-N
XLogP12.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.31
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethyl-(4-sulfooxybutyl)azanium
CID 14625597
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
didecyl(dimethyl)azanium sulfate
CID 21195390
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
3-decoxysulfonylpropyl-dodecyl-dimethylazanium
CID 102284867
lithium;dimethyl(dioctadecyl)azanium;hydride
CID 174571787
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
heptyl-dimethyl-undecylazanium
CID 122480849

Frequently Asked Questions

What is the IUPAC name of 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium?
The IUPAC name of 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium (CID 87317186) is 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium.
What is the SMILES notation for 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium?
The canonical SMILES for 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCOS(=O)(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium?
The InChIKey is YCACBVURBRMABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H94N2O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(3,4)41-43-49-51(47,48)50-44-42-46(5,6)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-44H2,1-6H3/q+2.
What are the key properties of 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium?
2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium has a molecular weight of 747.31 g/mol, XLogP of 12.94, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[dimethyl(octadecyl)azaniumyl]ethoxysulfonyloxy]ethyl-dimethyl-octadecylazanium is sourced from PubChem (CID 87317186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).