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ROS 234 dioxalate

CAT: 0024-sc-204893Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-204893Size:10 mg
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CAS Number
184576-87-2

Chemical Information

ROS 234 dioxalate
CAS Number184576-87-2
PubChem CID56972188
IUPAC NameN-[3-(1H-imidazol-5-yl)propyl]-1H-benzimidazol-2-amine;oxalic acid
Molecular FormulaC17H19N5O8
Molecular Weight421.4
Topological Polar Surface Area219
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity331
SMILES
C1=CC=C2C(=C1)NC(=N2)NCCCC3=CN=CN3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
InChI
InChI=1S/C13H15N5.2C2H2O4/c1-2-6-12-11(5-1)17-13(18-12)15-7-3-4-10-8-14-9-16-10;2*3-1(4)2(5)6/h1-2,5-6,8-9H,3-4,7H2,(H,14,16)(H2,15,17,18);2*(H,3,4)(H,5,6)
InChIKey
JKTBCMILCFDKEJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ROS 234 dioxalate
CAS: 184576-87-2
CID: 56972188
Formula: C17H19N5O8
MW: 421.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass421.12336258
Monoisotopic Mass421.12336258
Topological Polar Surface Area219 Ų
Heavy Atom Count30
Formal Charge0
Complexity331
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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