Sodium 1,4-piperazinediethanesulfonate (3:2)

C16H33N4Na3O12S4CAS 100037-69-2670.67 g/mol

Open in Covalent MOL file
O−SOONNSO−OOO−SOONNSOOOHNa+Na+Na+
Sulfonic acidTertiary amine

Properties

Molecular formula
C16H33N4Na3O12S4
Molar mass
670.67 g/mol
Exact mass
670.0671 Da
logP
-2.00Crippen estimate
Polar surface area
115.2 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
100037-69-2
SMILES
[O-]S(=O)(=O)CCN1CCN(CCS([O-])(=O)=O)CC1.[O-]S(=O)(=O)CCN1CCN(CCS(=O)(=O)O)CC1.[Na+].[Na+].[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 1,4-Piperazinediethanesulfonic acid, sodium salt (2:3)

Work with Sodium 1,4-piperazinediethanesulfonate (3:2)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

PIPES5625-37-6Free acid Sodium pipesate76836-02-7Salt Sodium 1,4-piperazinediethanesulfonate (1:1)10010-67-0Salt Dipotassium piperazine-1,4-bis(2-ethanesulfonate)108321-27-3Salt

Similar compounds

Sodium HEPES75277-39-367 % similar Sodium 2-(bis(2-hydroxyethyl)amino)ethane-1-sulfonate66992-27-664 % similar Sodium 2-(N-morpholino)ethanesulfonate71119-23-859 % similar HEPES7365-45-955 % similar N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid10191-18-152 % similar Mes (buffer)4432-31-950 % similar Disodium 1,2-ethanedisulfonate5325-43-948 % similar 3-(N-Morpholino)propanesulfonic acid sodium salt71119-22-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook