Protonitazene hydrochloride

C23H31ClN4O3CAS 119276-01-6446.98 g/mol

Open in Covalent MOL file
ONNNN+OO−HCl
EtherNitroTertiary amine

Properties

Molecular formula
C23H31ClN4O3
Molar mass
446.98 g/mol
Exact mass
446.2085 Da
logP
5.09Crippen estimate
Polar surface area
73.4 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
11

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
119276-01-6
SMILES
CCCOC1=CC=C(C=C1)CC2=NC3=C(N2CCN(CC)CC)C=CC(=C3)[N+](=O)[O-].Cl
InChIKey
HXFAZCCRNXARMH-UHFFFAOYSA-N
InChI
InChI=1S/C23H30N4O3.ClH/c1-4-15-30-20-10-7-18(8-11-20)16-23-24-21-17-19(27(28)29)9-12-22(21)26(23)14-13-25(5-2)6-3;/h7-12,17H,4-6,13-16H2,1-3H3;1H

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Names and synonyms

1 names
  • N,N-Diethyl-5-nitro-2-[(4-propoxyphenyl)methyl]-1H-benzimidazole-1-ethanamine, monohydrochloride

Work with Protonitazene hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Protonitazene95958-84-2Free base

Similar compounds

Butonitazene95810-54-186 % similar Metonitazene14680-51-476 % similar N,N-Diethyl-2-[[4-(1-methylethoxy)phenyl]methyl]-5-nitro-1H-benzimidazole-1-ethanamine14188-81-973 % similar 1-Butoxy-4-nitrobenzene7244-78-239 % similar N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]benzeneethanamine115287-37-138 % similar Pracinostat929016-96-635 % similar 5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine85583-54-635 % similar P-Nitrophenetole100-29-835 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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