bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium

C54H112NO4+ — CID 157460176

IUPACbis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCC(O)C(CCCCCCCC)OCC[N+](C)(C)CCOC(CCCCCCCC)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C54H112NO4/c1-7-11-15-19-23-25-27-29-31-33-35-39-43-51(56)53(45-41-37-21-17-13-9-3)58-49-47-55(5,6)48-50-59-54(46-42-38-22-18-14-10-4)52(57)44-40-36-34-32-30-28-26-24-20-16-12-8-2/h51-54,56-57H,7-50H2,1-6H3/q+1
InChIKeyMITVXNXAOSQNSC-UHFFFAOYSA-N
MW839.49 g/mol
LogP16.24
Rot. Bonds50

About bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium

bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium (PubChem CID 157460176) has the molecular formula C54H112NO4+ and a molecular weight of 839.49 g/mol. Its IUPAC name is bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium.

Molecular Properties

Compound Namebis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium
PubChem CID157460176
Molecular FormulaC54H112NO4+
Molecular Weight839.49 g/mol
Exact Mass838.86
IUPAC Namebis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCC(O)C(CCCCCCCC)OCC[N+](C)(C)CCOC(CCCCCCCC)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C54H112NO4/c1-7-11-15-19-23-25-27-29-31-33-35-39-43-51(56)53(45-41-37-21-17-13-9-3)58-49-47-55(5,6)48-50-59-54(46-42-38-22-18-14-10-4)52(57)44-40-36-34-32-30-28-26-24-20-16-12-8-2/h51-54,56-57H,7-50H2,1-6H3/q+1
InChIKeyMITVXNXAOSQNSC-UHFFFAOYSA-N
XLogP16.24
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.49
LogP ≤ 516.24
H-Bond Donors ≤ 52
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

ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride
CID 159783957
sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate
CID 176816204
3-dodecoxypentadecane-1,2-diol
CID 87070951
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
4-ethoxydodecan-5-ol
CID 116711346
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
2-dodecoxy-1-sulfanyltridecan-1-ol
CID 21264637
2-hexadecoxy-1-sulfanylnonadecan-1-ol
CID 21264645
nonacosane-14,15-diol
CID 91509633
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037
ethyl 10-hydroxy-9-(2-hydroxyethoxy)octadecanoate
CID 166582102
2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium
CID 15193044

Frequently Asked Questions

What is the IUPAC name of bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium?
The IUPAC name of bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium (CID 157460176) is bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium.
What is the SMILES notation for bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium?
The canonical SMILES for bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium is CCCCCCCCCCCCCCC(O)C(CCCCCCCC)OCC[N+](C)(C)CCOC(CCCCCCCC)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium?
The InChIKey is MITVXNXAOSQNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H112NO4/c1-7-11-15-19-23-25-27-29-31-33-35-39-43-51(56)53(45-41-37-21-17-13-9-3)58-49-47-55(5,6)48-50-59-54(46-42-38-22-18-14-10-4)52(57)44-40-36-34-32-30-28-26-24-20-16-12-8-2/h51-54,56-57H,7-50H2,1-6H3/q+1.
What are the key properties of bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium?
bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium has a molecular weight of 839.49 g/mol, XLogP of 16.24, 50 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium is sourced from PubChem (CID 157460176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).