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Malachite green oxalate

CAT: 0127-BUP16503Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16503Size:100 mg
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CAS Number
2437-29-8
Smiles
O=C(C(O)=O)[O-].O=C(C(O)=O)O.CN(C)C(C=C1)=CC=C1/C(C2=CC=CC=C2)=C3C=C/C(C=C/3)=[N+](C)/C.O=C(C(O)=O)[O-].CN(C)C(C=C4)=CC=C4/C(C5=CC=CC=C5)=C6C=C/C(C=C/6)=[N+](C)/C

Chemical Information

Malachite Green Oxalate

See also: Cupric sulfate; malachite green oxalate (component of); Malachite Green (annotation moved to) ... View More ...

CAS Number2437-29-8
PubChem CID2724411
IUPAC Namebis([4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);bis(2-hydroxy-2-oxoacetate);oxalic acid
Molecular FormulaC52H54N4O12
Molecular Weight927.0
Topological Polar Surface Area242
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count68
Formal Charge0
Complexity666
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O
InChI
InChI=1S/2C23H25N2.3C2H2O4/c2*1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;3*3-1(4)2(5)6/h2*5-17H,1-4H3;3*(H,3,4)(H,5,6)/q2*+1;;;/p-2
InChIKey
CNYGFPPAGUCRIC-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Malachite Green Oxalate
CAS: 2437-29-8
CID: 2724411
Formula: C52H54N4O12
MW: 927.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight927.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass926.37382317
Monoisotopic Mass926.37382317
Topological Polar Surface Area242 Ų
Heavy Atom Count68
Formal Charge0
Complexity666
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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