Dimidium bromide

CAT: 0926-FD44575-04Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FD44575-04Size:5 g

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CAS Number

518-67-2

MDL Number

MFCD00011757

Smiles

C[N+]1=C2C=C (C=CC2=C3C=CC (=CC3=C1C4=CC=CC=C4) N) N.[Br-]

Molecular Formula

C20H18BrN3

Molecular Weight

380.28 g/mol

Controlled

Chemical Information

Phenanthridinium, 3,8-diamino-5-methyl-6-phenyl-, bromide (1:1)

CAS Number	518-67-2
PubChem CID	68207
IUPAC Name	5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
Molecular Formula	C20H18BrN3
Molecular Weight	380.3
Topological Polar Surface Area	55.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	24
Formal Charge	0
Complexity	406

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

CAS: 518-67-2

CID: 68207

Formula: C20H18BrN3

MW: 380.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	380.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	379.06841
Monoisotopic Mass	379.06841
Topological Polar Surface Area	55.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
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FC13320-01	Cetyltrimethylammonium bromide
FC03116-01	Cyclobutyl bromide
FC02319-01	Cyanogen bromide
FB60646-01	Bromodimethylsulfonium bromide
FB26747-01	Pancuronium bromide

Catalog	Name
HY-D0788-01	Dimidium bromide
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