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Nuclear yellow

CAT: 0926-ZCA68168-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-ZCA68168-01Size:25 mg
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CAS Number
74681-68-8
MDL Number
MFCD00037016
Molecular Formula
C25H25N7O2S• (HCl) 3
Molecular Weight
596.96 g/mol
Controlled
No

Chemical Information

Nuclear yellow

RN from 10th CI, Chem Subs Index; RN refers to tri-HCl

CAS Number74681-68-8
PubChem CID123837
IUPAC Name4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]benzenesulfonamide;trihydrochloride
Molecular FormulaC25H28Cl3N7O2S
Molecular Weight597.0
Topological Polar Surface Area132
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity837
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)S(=O)(=O)N.Cl.Cl.Cl
InChI
InChI=1S/C25H25N7O2S.3ClH/c1-31-10-12-32(13-11-31)18-5-9-21-23(15-18)30-25(28-21)17-4-8-20-22(14-17)29-24(27-20)16-2-6-19(7-3-16)35(26,33)34;;;/h2-9,14-15H,10-13H2,1H3,(H,27,29)(H,28,30)(H2,26,33,34);3*1H
InChIKey
NZVGXJAQIQJIOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nuclear yellow
CAS: 74681-68-8
CID: 123837
Formula: C25H28Cl3N7O2S
MW: 597.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight597.0
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass595.109077
Monoisotopic Mass595.109077
Topological Polar Surface Area132 Ų
Heavy Atom Count38
Formal Charge0
Complexity837
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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