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1-Octanaminium,N,N-dimethyl-N-(3-sulfopropyl)-, inner salt (15178-76-4)

Identification
Name:1-Octanaminium,N,N-dimethyl-N-(3-sulfopropyl)-, inner salt
Synonyms:Ammonium,dimethyloctyl(3-sulfopropyl)-, hydroxide, inner salt (8CI);3-(Dimethyloctylammonio)propane-1-sulfonate;3-(N,N-Dimethyloctcylammonio)propanesulfonate inner salt;3-(Octyldimethylammonio)-1-propanesulfonate;Anzergent 3-8;Dimethyloctyl(3-sulfopropyl)ammonium hydroxide inner salt;N-Octyl-N,N-dimethyl-3-ammonio-1-propanesulfonate;N-Octylsulfobetaine;S 8;S8 (onium compound);SB 3-8;SB 8;Zwittergent 3-08;
CAS:15178-76-4
Molecular Formula: C13H29NO3S
Molecular Weight: 279.43926
InChI: InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3
Molecular Structure: (C13H29NO3S) Ammonium,dimethyloctyl(3-sulfopropyl)-, hydroxide, inner salt (8CI);3-(Dimethyloctylammonio)propane-...
Properties
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:g/cm3
Water Solubility:Solubility (10% in water) : Clear and Complete
Solubility:Solubility (10% in water) : Clear and Complete
Appearance:White solid
Specification:

The 3-(Dimethyl-octylazaniumyl)propane-1-sulfonate with the cas number 15178-76-4 is also called 1-Octanaminium,N,N-dimethyl-N-(3-sulfopropyl)-, inner salt. Both the systematic name and IUPAC name are 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate. Its molecular formula is C13H29NO3S. It should be stored at 2-8°C.

The properties of the chemical are: (1)ACD/LogP: -3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.03; (4)ACD/LogD (pH 7.4): -3.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (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. 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)(CCCCCCCC)C
(2)InChI: InChI=1/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3
(3)InChIKey: QZRAABPTWGFNIU-UHFFFAOYAI

Flash Point: °C
Storage Temperature: 2-8°C
Safety Data
Hazard Symbols Xi: Irritant
 

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