chempirical

Quinagolide hydrochloride

C20H34ClN3O3SCAS 94424-50-7432.02 g/mol

Open in Covalent MOL file
NHOHNSOONHCl
PhenolTertiary amine

Properties

Molecular formula
C20H34ClN3O3S
Molar mass
432.02 g/mol
Exact mass
431.2009 Da
logP
2.56Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7
Stereocentres
R, R, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
94424-50-7
SMILES
CCCN1C[C@@H](C[C@@H]2[C@@H]1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC.Cl
InChIKey
DVLKVIJLALMCBQ-VENMBWNLSA-N
InChI
InChI=1S/C20H33N3O3S.ClH/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24;/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3;1H/t16-,17+,19-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Quinagolide 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

Similar compounds

Rotigotine hydrochloride125572-93-238 % similar (1R,2R,3As,9as)-2,3,3A,4,9,9A-hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[F]indene-2,5-diol101692-02-835 % similar 5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthalenol92206-54-735 % similar Rotigotine99755-59-635 % similar Pergolide mesylate66104-23-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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