chempirical

Rotigotine hydrochloride

C19H26ClNOSCAS 125572-93-2351.93 g/mol

Open in Covalent MOL file
NSOHHCl
PhenolTertiary amine

Properties

Molecular formula
C19H26ClNOS
Molar mass
351.93 g/mol
Exact mass
351.1424 Da
logP
4.69Crippen estimate
Polar surface area
23.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
125572-93-2
SMILES
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.Cl
InChIKey
CEXBONHIOKGWNU-NTISSMGPSA-N
InChI
InChI=1S/C19H25NOS.ClH/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;/h3-7,13,16,21H,2,8-12,14H2,1H3;1H/t16-;/m0./s1

Weigh it out

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

Names and synonyms

4 names
  • 1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride (1:1), (6S)-
  • 1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride, (S)-
  • 1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride, (6S)-
  • (-)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthol hydrochloride

Work with Rotigotine 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

5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol92206-54-794 % similar Rotigotine99755-59-694 % similar 2-Propylthiophene1551-27-537 % similar 2-Butylthiophene1455-20-535 % similar 2-Pentylthiophene4861-58-935 % similar 2-Hexylthiophene18794-77-934 % similar 2-Octylthiophene880-36-434 % similar (1R,2R,3As,9as)-2,3,3A,4,9,9A-hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[F]indene-2,5-diol101692-02-831 % similar

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

Elsewhere

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