Metonitazene hydrochloride

CAT: 0926-DAA98324-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-DAA98324-01Size:10 mg

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CAS Number

3983-24-2

Smiles

CCN (CC) CCN1C2=C (C=C (C=C2) [N+] (=O) [O-]) N=C1CC3=CC=C (C=C3) OC.Cl

Molecular Formula

C21H27ClN4O3

Molecular Weight

418.9 g/mol

Controlled

Yes

Chemical Information

Metonitazene hydrochloride

CAS Number	3983-24-2
PubChem CID	162623819
IUPAC Name	N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine;hydrochloride
Molecular Formula	C21H27ClN4O3
Molecular Weight	418.9
Topological Polar Surface Area	76.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	29
Formal Charge	0
Complexity	489

SMILES

CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OC.Cl

InChI

InChI=1S/C21H26N4O3.ClH/c1-4-23(5-2)12-13-24-20-11-8-17(25(26)27)15-19(20)22-21(24)14-16-6-9-18(28-3)10-7-16;/h6-11,15H,4-5,12-14H2,1-3H3;1H

InChIKey

QWLYKFCIAMLAGV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3983-24-2

CID: 162623819

Formula: C21H27ClN4O3

MW: 418.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	418.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	418.1771684
Monoisotopic Mass	418.1771684
Topological Polar Surface Area	76.1 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	489
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

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