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Dimidium bromide

CAT: 0013-GTR19246513-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19246513-01Size:500 mg
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Description
Dimidium bromide is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
CAS Number
518-67-2
Smiles
[Br-].NC=1C=CC=2C=3C=CC (N) =CC3[N+] (=C (C=4C=CC=CC4) C2C1) C
Molecular Formula
C20H18BrN3
Molecular Weight
380.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Phenanthridinium, 3,8-diamino-5-methyl-6-phenyl-, bromide (1:1)
CAS Number518-67-2
PubChem CID68207
IUPAC Name5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
Molecular FormulaC20H18BrN3
Molecular Weight380.3
Topological Polar Surface Area55.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity406
SMILES
C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]
InChI
InChI=1S/C20H17N3.BrH/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13;/h2-12,22H,21H2,1H3;1H
InChIKey
MQOKYEROIFEEBH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenanthridinium, 3,8-diamino-5-methyl-6-phenyl-, bromide (1:1)
CAS: 518-67-2
CID: 68207
Formula: C20H18BrN3
MW: 380.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass379.06841
Monoisotopic Mass379.06841
Topological Polar Surface Area55.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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