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The Disodium piperazine-1,4-diethanesulphonate with the CAS number 76836-02-7 is also called 1,4-Piperazinediethanesulfonicacid, sodium salt (1:2). The IUPAC name is disodium 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate. Its molecular formula is C8H16N2Na2O6S2. The EINECS registry number is 278-562-3. The product category is Piperazine derivates. This chemical is white powder.
The properties of the Disodium piperazine-1,4-diethanesulphonate are: (1)ACD/LogP: -4.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -7.7; (4)ACD/LogD (pH 7.4): -7.96; (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: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 131.98 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 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: [Na+].[Na+].[O-]S(=O)(=O)CCN1CCN(CCS([O-])(=O)=O)CC1
(2)InChI: InChI=1/C8H18N2O6S2.2Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
(3)InChIKey: GMHSTJRPSVFLMT-NUQVWONBAO