N-(chlororuthenio)-N-[(1R,2R)-1,2-diphenyl-2-[(3-phenylpropyl)amino]ethyl]methanesulfonamide

• ChemBase ID: 297358
• Molecular Formular: C24H27ClN2O2RuS
• Molecular Mass: 544.07138
• Monoisotopic Mass: 544.05252579
• SMILES: CS(=O)(=O)N([C@@H]([C@H](NCCCc1ccccc1)c1ccccc1)c1ccccc1)[Ru]Cl
• Canonical SMILES: Cl[Ru]N(S(=O)(=O)C)[C@@H]([C@@H](c1ccccc1)NCCCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N2O2S.ClH.Ru/c1-29(27,28)26-24(22-17-9-4-10-18-22)23(21-15-7-3-8-16-21)25-19-11-14-20-12-5-2-6-13-20;;/h2-10,12-13,15-18,23-25H,11,14,19H2,1H3;1H;/q-1;;+2/p-1/t23-,24-;;/m1../s1
• InChIKey: BNUPYTHKEKTXRC-NILKIKDOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(chlororuthenio)-N-[(1R,2R)-1,2-diphenyl-2-[(3-phenylpropyl)amino]ethyl]methanesulfonamide
• IUPAC Traditional name: N-(chlororuthenio)-N-[(1R,2R)-1,2-diphenyl-2-[(3-phenylpropyl)amino]ethyl]methanesulfonamide
• Synonyms: Chloro[(R,R)-N1-methylsulfonyl-1,2-diphenyl-N2-(3-phenylpropyl)-1,2-ethanediamine]ruthenium(II); (R,R)-Teth-MsDPEN-RuCl

Database IDs

• MDL Number: MFCD22988928
• PubChem SID: 180682889
• PubChem CID: 73995195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8196342
• LogD (pH = 7.4): 4.606409
• Log P: 5.5686
• Molar Refractivity: 123.5585 cm^3
• Polarizability: 53.353127 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: Ru 18.5%