Robenidine-d8

CAT: 0926-YWB14951-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-YWB14951-02Size:2 mg

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CAS Number

1173149-51-3

Smiles

C1=CC (=CC=C1C=NNC (=NN=CC2=CC=C (C=C2) Cl) N) Cl

Molecular Formula

C15H13Cl2N5

Molecular Weight

342.2 g/mol

Controlled

Chemical Information

Robenidine-d8

CAS Number	1173149-51-3
PubChem CID	46782893
IUPAC Name	1,2-bis[(E)-(4-chloro-2,3,5,6-tetradeuteriophenyl)methylideneamino]guanidine
Molecular Formula	C15H13Cl2N5
Molecular Weight	342.2
XLogP	3.8
Topological Polar Surface Area	75.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	408

SMILES

[2H]C1=C(C(=C(C(=C1/C=N/N/C(=N/N=C/C2=C(C(=C(C(=C2[2H])[2H])Cl)[2H])[2H])/N)[2H])[2H])Cl)[2H]

InChI

InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+/i1D,2D,3D,4D,5D,6D,7D,8D

InChIKey

MOOFYEJFXBSZGE-SDKHRPLESA-N

Chemical Structure

2D Structure

CAS: 1173149-51-3

CID: 46782893

Formula: C15H13Cl2N5

MW: 342.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.2
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	341.1050148
Monoisotopic Mass	341.1050148
Topological Polar Surface Area	75.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	408
Isotope Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes