Name: 3-(Dimethyl-octylazaniumyl)propane-1-sulfonate
SKU: 15178-76-4

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Basic Information

Molecular Structure:
CAS No.:	15178-76-4
Name:	3-(Dimethyl-octylazaniumyl)propane-1-sulfonate

Formula:	C₁₃H₂₉NO₃S
Molecular Weight:	279.444
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;
EINECS:	626-362-5
Melting Point:	212-215 °C(lit.)
Solubility:	Solubility (10% in water) : Clear and Complete
Appearance:	White solid
Hazard Symbols:
Risk Codes:	R36/37/38
Safety:	S26;S36
PSA:	65.58000
LogP:	3.43940

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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