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439278-37-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:156424 http://www.chembase.cn/molecule-156424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
zinc(2+) ion ({1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-yl}oxy)zincylium bis(hexafluoro-λ5-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
CAS Number
439278-37-2
MDL Number
MFCD06798158
PubChem SID
162250562
24845389
PubChem CID
16211034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
02812 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5432484  LogD (pH = 7.4) 2.8316684 
Log P 2.8365  Molar Refractivity 130.4893 cm3
Polarizability 55.02414 Å3 Polar Surface Area 67.27 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
~18% Zn basis expand Show data source
Empirical Formula (Hill Notation)
C29H32F12N6O3P2Zn2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 02812 external link
Other Notes
Phospho-protein mass tag for MS1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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