CAS 19918-85-5|4,4'-[1,3-Phenylenebis(oxy-2,1-ethanediyl)]bis[1-h ydroxy-7-(hydroxymethyl)hexahydro-1H-pyrrolizinium|1-hydroxy-4-[2-(3-{2-[1-hydroxy-7-(hydroxymethyl)-hexahydro-1H-pyrrolizin-4-ium-4...

General Information

Structure

Molecular Formula

C₂₆H₄₂Cl₂N₂O₆

Molecular Mass

549.52748

Exact Mass

548.24199243

Charge

InChI

InChI=1S/C26H42N2O6.2ClH/c29-17-19-4-8-27(10-6-23(31)25(19)27)12-14-33-21-2-1-3-22(16-21)34-15-13-28-9-5-20(18-30)26(28)24(32)7-11-28;;/h1-3,16,19-20,23-26,29-32H,4-15,17-18H2;2*1H/q+2;;/p-2

InChIKey

RUNACLFUDAJMTR-UHFFFAOYSA-L

Canonic Smiles

OCC1CC[N+]2(C1C(O)CC2)CCOc1cccc(c1)OCC[N+]12CCC(C2C(CC1)CO)O.[Cl-].[Cl-]

Isomeric Smiles

[Cl-].[Cl-].OC1C2[N+](CCC2CO)(CC1)CCOc1cc(OCC[N+]23C(C(CC2)CO)C(O)CC3)ccc1

Calculated Properties

JChem

Acid pKa

12.784448

H Acceptors

H Donor

LogD (pH = 5.5)

-9.24245

LogD (pH = 7.4)

-9.242416

Log P

-9.242451

Molar Refractivity

151.593

Polarizability

51.037075

Polar Surface Area

99.38

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4,4'-[1,3-Phenylenebis(oxy-2,1-ethanediyl)]bis[1-h ydroxy-7-(hydroxymethyl)hexahydro-1H-pyrrolizinium

IUPAC Traditional name

1-hydroxy-4-[2-(3-{2-[1-hydroxy-7-(hydroxymethyl)-hexahydro-1H-pyrrolizin-4-ium-4-yl]ethoxy}phenoxy)ethyl]-7-(hydroxymethyl)-hexahydro-1H-pyrrolizin-4-ium dichloride

IUPAC name

1-hydroxy-4-[2-(3-{2-[1-hydroxy-7-(hydroxymethyl)-octahydropyrrolizin-4-ium-4-yl]ethoxy}phenoxy)ethyl]-7-(hydroxymethyl)-octahydropyrrolizin-4-ium dichloride

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties