zinc(2+) ion ({1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-yl}oxy)zincylium bis(hexafluoro-λ5-phosphanuide) acetate

• ChemBase ID: 156424
• Molecular Formular: C29H32F12N6O3P2Zn2
• Molecular Mass: 933.2911404
• Monoisotopic Mass: 930.04023481
• SMILES: CC(=O)[O-].c1ccnc(c1)CN(Cc1ccccn1)CC(CN(Cc1ccccn1)Cc1ccccn1)O[Zn+].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2]
• Canonical SMILES: F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[O-]C(=O)C.[Zn+]OC(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[Zn+2]
• InChI: InChI=1S/C27H29N6O.C2H4O2.2F6P.2Zn/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;1-2(3)4;2*1-7(2,3,4,5)6;;/h1-16,27H,17-22H2;1H3,(H,3,4);;;;/q-1;;2*-1;2*+2/p-1
• InChIKey: DHKYIKVJKRONII-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion ({1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-yl}oxy)zincylium bis(hexafluoro-λ^5-phosphanuide) acetate
• IUPAC Traditional name: zinc(2+) ion ({1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-yl}oxy)zincylium acetate dihexafluorophosphate
• Synonyms: 1,3-Bis[bis(2-pyridylmethyl)amino]-2-propanol Zinc Complex acetate hexafluorophosphate

Database IDs

• CAS Number: 439278-37-2
• MDL Number: MFCD06798158
• PubChem SID: 162250562; 24845389
• PubChem CID: 16211034

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5432484
• LogD (pH = 7.4): 2.8316684
• Log P: 2.8365
• Molar Refractivity: 130.4893 cm^3
• Polarizability: 55.02414 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~18% Zn basis
• Empirical Formula (Hill Notation): C29H32F12N6O3P2Zn2

DETAILS

Sigma Aldrich - 02812

Other Notes
Phospho-protein mass tag for MS1