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87393-54-2 molecular structure
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{2-[(6-hexadecanoylnaphthalen-2-yl)(methyl)amino]ethyl}trimethylazanium chloride

ChemBase ID: 158616
Molecular Formular: C32H53ClN2O
Molecular Mass: 517.22902
Monoisotopic Mass: 516.38464201
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)c1ccc2cc(ccc2c1)N(C)CC[N+](C)(C)C.[Cl-]
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)c1ccc2c(c1)ccc(c2)N(CC[N+](C)(C)C)C.[Cl-]
InChI:
InChI=1S/C32H53N2O.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(35)30-21-20-29-27-31(23-22-28(29)26-30)33(2)24-25-34(3,4)5;/h20-23,26-27H,6-19,24-25H2,1-5H3;1H/q+1;/p-1
InChIKey:
HEANZWXEJRRYTD-UHFFFAOYSA-M

Cite this record

CBID:158616 http://www.chembase.cn/molecule-158616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(6-hexadecanoylnaphthalen-2-yl)(methyl)amino]ethyl}trimethylazanium chloride
IUPAC Traditional name
{2-[(6-hexadecanoylnaphthalen-2-yl)(methyl)amino]ethyl}trimethylazanium chloride
Synonyms
Ethanaminium
N,N,N-trimethyl-2-(methyl-(6-(1-oxohexadecyl)-2naphthalenyl) amino), chloride
Patman
6-Hexadecanoyl-2-(((2-(trimethylammonium)ethyl)methyl) amino)naphthalene chloride
CAS Number
87393-54-2
MDL Number
MFCD00467561
PubChem SID
162252752
PubChem CID
2762653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H6535 external link Add to cart Please log in.
Data Source Data ID
PubChem 2762653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.080324  H Acceptors
H Donor LogD (pH = 5.5) 4.964641 
LogD (pH = 7.4) 4.96465  Log P 4.96465 
Molar Refractivity 165.7122 cm3 Polarizability 61.14735 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C32H53ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H6535 external link
Application
Polarity sensitive dye. Has been shown to conjugate with proteins in bilayer protein studies.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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