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ACG416B

CAT: 0607-C8536-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-C8536-10Size:10 mg
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CAS Number
795316-15-3
Molecular Formula
C38H36Br2N4
Molecular Weight
708.53
Storage Conditions
Desiccate at -20°C
Physical Properties
A solid

Chemical Information

N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide
CAS Number795316-15-3
PubChem CID11227850
IUPAC NameN-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide
Molecular FormulaC38H36Br2N4
Molecular Weight708.5
Topological Polar Surface Area14.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity695
SMILES
CN(C1=CC=CC=C1)C2=CC=[N+](C=C2)CC3=CC(=CC=C3)C4=CC=CC(=C4)C[N+]5=CC=C(C=C5)N(C)C6=CC=CC=C6.[Br-].[Br-]
InChI
InChI=1S/C38H36N4.2BrH/c1-39(35-15-5-3-6-16-35)37-19-23-41(24-20-37)29-31-11-9-13-33(27-31)34-14-10-12-32(28-34)30-42-25-21-38(22-26-42)40(2)36-17-7-4-8-18-36;;/h3-28H,29-30H2,1-2H3;2*1H/q+2;;/p-2
InChIKey
NOXDPLVCKHQSFW-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide
CAS: 795316-15-3
CID: 11227850
Formula: C38H36Br2N4
MW: 708.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight708.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass708.12862
Monoisotopic Mass706.13067
Topological Polar Surface Area14.2 Ų
Heavy Atom Count44
Formal Charge0
Complexity695
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

Alternative Products

CatalogName
MBS5801060ACG416B

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