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CAT: 0024-sc-358837ASize: 50 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-358837ASize:50 mg
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CAS Number
179333-18-7

Chemical Information

2-Phenyl-5-(4-((2-pyrimidinyl)-piperazin-1-yl)-methyl)-imidazole dimaleate
CAS Number179333-18-7
PubChem CID9893821
IUPAC Namebis((Z)-but-2-enedioic acid);2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine
Molecular FormulaC26H28N6O8
Molecular Weight552.5
Topological Polar Surface Area210
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity491
SMILES
C1N(CCN(C1)C2=NC=CC=N2)CC3=CN=C(N3)C4=CC=CC=C4.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C18H20N6.2C4H4O4/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18;2*5-3(6)1-2-4(7)8/h1-8,13H,9-12,14H2,(H,21,22);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKey
CEFBXMNJODPQHJ-SPIKMXEPSA-N
Chemical Structure
2D Structure
2D structure of 2-Phenyl-5-(4-((2-pyrimidinyl)-piperazin-1-yl)-methyl)-imidazole dimaleate
CAS: 179333-18-7
CID: 9893821
Formula: C26H28N6O8
MW: 552.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight552.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass552.19686187
Monoisotopic Mass552.19686187
Topological Polar Surface Area210 Ų
Heavy Atom Count40
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes