Benzyldodecyldimethylammonium chloride dihydrate

Product Information

Molecular Formula:
C21H42ClNO2
Molecular Weight:
376.02
Description
Benzyldodecyldimethylammonium chloride dihydrate is a biocide to target antibiotic-resistant bacteria, such as methicillin-resistant Staphylococcus aureus (MRSA), multidrug-resistant (MDR) P. aeruginosa et. al.
Synonyms
N-benzyl-N,N-dimethyldodecan-1-aminium chloride dihydrate
IUPAC Name
benzyl-dodecyl-dimethylazanium;chloride;dihydrate
Canonical SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.O.[Cl-]
InChI
InChI=1S/C21H38N.ClH.2H2O/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H;2*1H2/q+1;;;/p-1
InChI Key
ORJHCWPHEPKXRE-UHFFFAOYSA-M
Melting Point
44 °C
Purity
≥98%
Appearance
White to Almost white powder to crystal

Safety Information

Hazards
H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H314:
Causes severe skin burns and eye damage.
H410:
Very toxic to aquatic life with long-lasting effects.
Precautionary Statement
P260:
Do not breathe dust, fumes, gas, mist, vapours, spray.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P303+P361+P353:
IF ON SKIN (or hair):
Take off immediately all contaminated clothing. [As modified by IV ATP].
Rinse skin with water/shower.
P304+P340+P310:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338+P310:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
Immediately call a POISON CENTER or doctor/physician.
P391:
Collect spillage.

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
13
Exact Mass
375.2904073 g/mol
Monoisotopic Mass
375.2904073 g/mol
Topological Polar Surface Area
2Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
240
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
4
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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