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100037-69-2 | 1,4-Piperazinediethanesulfonic acid, sodium salt (2:3)
CAS No: 100037-69-2 Catalog No: AG0000MG MDL No:MFCD00066393
Product Description
Catalog Number:
AG0000MG
Chemical Name:
1,4-Piperazinediethanesulfonic acid, sodium salt (2:3)
CAS Number:
100037-69-2
Molecular Formula:
C16H33N4Na3O12S4
Molecular Weight:
670.6821
MDL Number:
MFCD00066393
IUPAC Name:
trisodium;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
InChI:
InChI=1S/2C8H18N2O6S2.3Na/c2*11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;;/h2*1-8H2,(H,11,12,13)(H,14,15,16);;;/q;;3*+1/p-3
InChI Key:
FPDACHMSOMILQI-UHFFFAOYSA-K
SMILES:
[O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)[O-].[O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O.[Na+].[Na+].[Na+]
EC Number:
600-018-4
Properties
Complexity:
798
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
670.067g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
670.665g/mol
Monoisotopic Mass:
670.067g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
272A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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