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ZnAF-2

CAT: 0926-WMA85911-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-WMA85911-02Size:25 mg
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CAS Number
321859-11-4
MDL Number
MFCD08277015
Smiles
C1=CC=NC (=C1) CN (CCNC2=CC (=C (C=C2) C (=O) O) C3=C4C=CC (=O) C=C4OC5=C3C=CC (=C5) O) CC6=CC=CC=N6
Molecular Formula
C34H28N4O5
Molecular Weight
572.61 g/mol
Controlled
No

Chemical Information

4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid
CAS Number321859-11-4
PubChem CID16218345
IUPAC Name4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Molecular FormulaC34H28N4O5
Molecular Weight572.6
XLogP1.1
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity1080
SMILES
C1=CC=NC(=C1)CN(CCNC2=CC(=C(C=C2)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)CC6=CC=CC=N6
InChI
InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)30-17-22(7-10-27(30)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)
InChIKey
CORIVNRIBACDOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid
CAS: 321859-11-4
CID: 16218345
Formula: C34H28N4O5
MW: 572.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.6
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass572.20597001
Monoisotopic Mass572.20597001
Topological Polar Surface Area125 Ų
Heavy Atom Count43
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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