MMB-4

CAT: 0926-CAA05889-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-CAA05889-01Size:5 mg

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CAS Number

2058-89-1

Smiles

C1=C[N+] (=CC=C1C=NO) C[N+]2=CC=C (C=C2) C=NO.[Br-].[Br-]

Molecular Formula

C13H14Br2N4O2

Molecular Weight

418.08 g/mol

Controlled

Chemical Information

Mmb-4

CAS Number	2058-89-1
PubChem CID	135545784
IUPAC Name	(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
Molecular Formula	C13H14Br2N4O2
Molecular Weight	418.08
Topological Polar Surface Area	72.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	276

SMILES

C1=C[N+](=CC=C1/C=N/O)C[N+]2=CC=C(C=C2)/C=N/O.[Br-].[Br-]

InChI

InChI=1S/C13H12N4O2.2BrH/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19;;/h1-10H,11H2;2*1H

InChIKey

ZKQNRRLCBJUEBC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2058-89-1

CID: 135545784

Formula: C13H14Br2N4O2

MW: 418.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	418.08
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	417.94630
Monoisotopic Mass	415.94835
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	276
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Catalog	Name
FM173464	MMB-FUBINACA
WDD00794-01	Mmb-chmica
WDD00790-01	MMB-FUBICA
JXB85075-01	4,4,4-Trifluorobutanethioamide
AAA46134	4,4,4-Trifluorobutanamide
FT77427	4,4,4-Trifluorovaline
AAA40687	4,4,4-Trifluorobutanal
FE60063-01	Ethyl 4,4,4-Trichloroacetoacetate
HCA98858-01	4- (4'-Bromophenyl) -4-hydroxypiperidine
IC20325-01	4- (4-Chlorophenyl) -4-hydroxypiperidine