3-(Dimethyloctadecylazaniumyl)propane-1-sulfonate supplier

Name
3-(Dimethyloctadecylazaniumyl)propane-1-sulfonate
EINECS 236-124-9
CAS No. 13177-41-8
Article Data3
CAS DataBase
Density
Solubility Solubility (10% in water) : Clear and Complete
Melting Point 257-260 °C (dec.)(lit.)
Formula C₂₃H₄₉NO₃S
Boiling Point
Molecular Weight 419.713
Flash Point 110 °C
Transport Information
Appearance White Powder
Safety 26-36-37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols src=/images/Xi.gif alt=Irritant >Xi
Synonyms 1-Octadecanaminium,N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt;Ammonium, dimethyloctadecyl(3-sulfopropyl)-,hydroxide, inner salt (8CI);Dimethyloctadecyl(3-sulfopropyl)ammoniumhydroxide, inner salt (7CI);3-(N,N-Dimethyl-N-octadecylammonio)propane-1-sulfonate;3-(N,N-Dimethylstearylammonio)propanesulfonate;3-(N-Octadecyl-N,N-dimethylammonio)propane-1-sulfonate;3-(Octadecyldimethylammonio)-1-propanesulfonate;N-(Stearylamino)sulfobetaine;N-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate;N-Stearyl-N,N-dimethyl-N-(3-sulfopropyl)ammonium betaine;SB 3-18;SB18;Sulfobetaine 18;
PSA 65.58000
LogP 7.34040

3-(Dimethyloctadecylazaniumyl)propane-1-sulfonate Specification

The 3-(Dimethyloctadecylazaniumyl)propane-1-sulfonate with the cas number 13177-41-8 is also called 1-Octadecanaminium,N,N-dimethyl-N-(3-sulfopropyl)-, inner salt. Its EINECS registry number is 236-124-9. The molecular formula is C₂₃H₄₉NO₃S. This chemical belongs to the following product categories: (1)Ammonium Polyhalides, etc. (Quaternary); (2)Quaternary Ammonium Compounds.

The properties of the chemical are: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 7.69; (6)ACD/BCF (pH 7.4): 7.69; (7)ACD/KOC (pH 5.5): 222; (8)ACD/KOC (pH 7.4): 222.01; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 62.75 Å².

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCCCCCCCCCC)C
(2)InChI: InChI=1/C23H49NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27/h4-23H2,1-3H3
(3)InChIKey: DIROHOMJLWMERM-UHFFFAOYAD

Product Name

3-(Dimethyloctadecylazaniumyl)propane-1-sulfonate

3-(Dimethyloctadecylazaniumyl)propane-1-sulfonate Specification

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