CAS 108321-08-0|POPSO|Piperazine-N,N'-bis(2-hydroxypropanesulfonic acid)|trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopro...

General Information

Structure

Molecular Formula

C₂₀H₄₁N₄Na₃O₁₆S₄

Molecular Mass

790.78605

Exact Mass

790.1093481

Charge

InChI

InChI=1S/2C10H22N2O8S2.3Na/c2*13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20;;;/h2*9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20);;;/q;;3*+1/p-3

InChIKey

OZLQPIXHRUVBEU-UHFFFAOYSA-K

Canonic Smiles

OC(CS(=O)(=O)[O-])CN1CCN(CC1)CC(CS(=O)(=O)[O-])O.OC(CS(=O)(=O)[O-])CN1CCN(CC1)CC(CS(=O)(=O)O)O.[Na+].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[Na+].OC(CN1CCN(CC1)CC(O)CS(=O)(=O)[O-])CS(=O)(=O)O.OC(CN1CCN(CC1)CC(O)CS(=O)(=O)[O-])CS(=O)(=O)[O-]

Calculated Properties

JChem

Acid pKa

-1.244722

H Acceptors

H Donor

LogD (pH = 5.5)

-7.036612

LogD (pH = 7.4)

-7.1584487

Log P

-6.1491137

Molar Refractivity

76.2141

Polarizability

32.19408

Polar Surface Area

158.51

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Piperazine-N,N'-bis(2-hydroxypropanesulfonic acid)POPSO哌嗪-N,N′-双(2-羟基丙磺酸)POPSO 倍半钠盐POPSO sesquisodium salt

IUPAC Traditional name

tripotassium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate

IUPAC name

trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Registration numbers

Properties