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DB2115 tertahydrochloride

CAT: 0013-GTR19189710-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189710-01Size:25 mg
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Description
DB2115 tertahydrochloride
CAS Number
1366126-19-3
Field of Research
Cell Biology
Smiles
Cl.Cl.Cl.Cl.NC (=N) c1ccc2nc ([nH]c2c1) -c1ccc (OCCCCOc2ccc (cc2) -c2nc3ccc (cc3[nH]2) C (N) =N) cc1
Molecular Formula
C32H34Cl4N8O2
Molecular Weight
704.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DB2115 (tertahydrochloride)
CAS Number1366126-19-3
PubChem CID162642784
IUPAC Name2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
Molecular FormulaC32H34Cl4N8O2
Molecular Weight704.5
Topological Polar Surface Area176
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count46
Formal Charge0
Complexity833
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)OCCCCOC4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C(=N)N.Cl.Cl.Cl.Cl
InChI
InChI=1S/C32H30N8O2.4ClH/c33-29(34)21-7-13-25-27(17-21)39-31(37-25)19-3-9-23(10-4-19)41-15-1-2-16-42-24-11-5-20(6-12-24)32-38-26-14-8-22(30(35)36)18-28(26)40-32;;;;/h3-14,17-18H,1-2,15-16H2,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40);4*1H
InChIKey
ADRCMNUIKDHGQW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DB2115 (tertahydrochloride)
CAS: 1366126-19-3
CID: 162642784
Formula: C32H34Cl4N8O2
MW: 704.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight704.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass704.152933
Monoisotopic Mass702.155883
Topological Polar Surface Area176 Ų
Heavy Atom Count46
Formal Charge0
Complexity833
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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