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Aluminon

CAT: 0926-FA32379-04Size: 5 KgDry Ice: NoHazardous: No
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CAT#:0926-FA32379-04Size:5 Kg
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CAS Number
569-58-4
MDL Number
MFCD00040925
Smiles
C1=CC (=C (C=C1C (=C2C=CC (=O) C (=C2) C (=O) O) C3=CC (=C (C=C3) O) C (=O) O) C (=O) O) O.N.N.N
Molecular Formula
C22H23N3O9
Molecular Weight
473.43 g/mol
Controlled
No

Chemical Information

Aluminon
CAS Number569-58-4
PubChem CID13710524
IUPAC Nameazane;5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
Molecular FormulaC22H23N3O9
Molecular Weight473.4
Topological Polar Surface Area172
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity841
SMILES
C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O.N.N.N
InChI
InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3
InChIKey
AIPNSHNRCQOTRI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aluminon
CAS: 569-58-4
CID: 13710524
Formula: C22H23N3O9
MW: 473.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass473.14342932
Monoisotopic Mass473.14342932
Topological Polar Surface Area172 Ų
Heavy Atom Count34
Formal Charge0
Complexity841
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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