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60687-90-3 molecular structure
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bis(2-hydroxyethyl)(methyl)tetradecylazanium chloride

ChemBase ID: 287091
Molecular Formular: C19H42ClNO2
Molecular Mass: 351.99528
Monoisotopic Mass: 351.29040727
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCC[N+](CCO)(CCO)C.[Cl-]
Canonical SMILES:
CCCCCCCCCCCCCC[N+](CCO)(CCO)C.[Cl-]
InChI:
InChI=1S/C19H42NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2,16-18-21)17-19-22;/h21-22H,3-19H2,1-2H3;1H/q+1;/p-1
InChIKey:
AVOOFNQIYITEED-UHFFFAOYSA-M

Cite this record

CBID:287091 http://www.chembase.cn/molecule-287091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2-hydroxyethyl)(methyl)tetradecylazanium chloride
IUPAC Traditional name
bis(2-hydroxyethyl)(methyl)tetradecylazanium chloride
Synonyms
Bis-(2-Hydroxyethyl)methyl-tetradecylammonium chloride
CAS Number
60687-90-3
PubChem SID
180672622
PubChem CID
21149487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21149487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.66683  H Acceptors
H Donor LogD (pH = 5.5) 0.41721454 
LogD (pH = 7.4) 0.41721895  Log P 0.41721448 
Molar Refractivity 108.3699 cm3 Polarizability 38.437824 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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