Reported in EPA TSCA Inventory.

The Cetylpyridinium bromide, with the CAS registry number 140-72-7 and EINECS registry number 205-428-3, has the systematic name of 1-hexadecylpyridinium bromide. And the molecular formula of this chemical is C₂₁H₃₈BrN. It is a kind of white to cream coloured powder, and belongs to the following product categories: Cationic Surfactants; Functional Materials; Heterocyclic Quarternary Ammonium Salts (Surfactants); Pyridinium Compounds; Surfactants. In addition, it is used as surface active agent and bactericide, emulsifying agent, and it is also used in pharmacy.

The physical properties of Cetylpyridinium bromide are as following: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.52; (6)ACD/BCF (pH 7.4): 11.52; (7)ACD/KOC (pH 5.5): 200.21; (8)ACD/KOC (pH 7.4): 200.21; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 3.88 Å².

Preparation of Cetylpyridinium bromide: It can be prepared by refuxing Cetyl bromide and pyridine in the 110-120°C for 16-18 hours.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. It is harmful if swalllowed, and also very toxic by inhalation. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: [Br-].[n+]1(ccccc1)CCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
(3)InChIKey: DVBJBNKEBPCGSY-REWHXWOFAP

The toxicity data is as follows: