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Benzethonium chloride

CAS No.:
121-54-0
Catalog Number:
AG0039S9
Molecular Formula:
C27H42ClNO2
Molecular Weight:
448.0809
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%(HPLC)
In Stock USA
United States
$39
- +
25g
98%(HPLC)
In Stock USA
United States
$44
- +
100g
98%(HPLC)
In Stock USA
United States
$78
- +
500g
98%(HPLC)
In Stock USA
United States
$230
- +
Product Description
Catalog Number:
AG0039S9
Chemical Name:
Benzethonium chloride
CAS Number:
121-54-0
Molecular Formula:
C27H42ClNO2
Molecular Weight:
448.0809
MDL Number:
MFCD00149978
IUPAC Name:
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride
InChI:
InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
InChI Key:
UREZNYTWGJKWBI-UHFFFAOYSA-M
SMILES:
CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C.[Cl-]
UNII:
PH41D05744
RTECS Number:
BO7175000
Properties
Complexity:
466  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
447.29g/mol
Formal Charge:
0
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
448.088g/mol
Monoisotopic Mass:
447.29g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
18.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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Properties