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

• ChemBase ID: 54815
• Molecular Formular: C26H42Cl2N2O6
• Molecular Mass: 549.52748
• Monoisotopic Mass: 548.24199243
• SMILES: [Cl-].[Cl-].OC1C2[N+](CCC2CO)(CC1)CCOc1cc(OCC[N+]23C(C(CC2)CO)C(O)CC3)ccc1
• Canonical SMILES: OCC1CC[N+]2(C1C(O)CC2)CCOc1cccc(c1)OCC[N+]12CCC(C2C(CC1)CO)O.[Cl-].[Cl-]
• 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19918-85-5
• MDL Number: MFCD00274520
• PubChem SID: 162059578
• PubChem CID: 159876

CALCULATED PROPERTIES

• Acid pKa: 12.784448
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -9.24245
• LogD (pH = 7.4): -9.242416
• Log P: -9.242451
• Molar Refractivity: 151.593 cm^3
• Polarizability: 51.037075 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false