CAS No.13177-41-8,3-(Dimethyloctadecylazaniumyl)propane-1-sulfonate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	13177-41-8
Name:	3-(Dimethyloctadecylazaniumyl)propane-1-sulfonate
Article Data:	3

Formula:	C₂₃H₄₉NO₃S
Molecular Weight:	419.713
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;
EINECS:	236-124-9
Melting Point:	257-260 °C (dec.)(lit.)
Flash Point:	110 °C
Solubility:	Solubility (10% in water) : Clear and Complete
Appearance:	White Powder
Hazard Symbols:	src=/images/Xi.gif alt=Irritant >Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	65.58000
LogP:	7.34040

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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