chempirical

Tiquizium bromide

C19H24BrNS2CAS 71731-58-3410.43 g/mol

Open in Covalent MOL file
N+SSBr−
AlkeneQuaternary ammonium

Properties

Molecular formula
C19H24BrNS2
Molar mass
410.43 g/mol
Exact mass
409.0534 Da
Melting point
278–281 °C (decomposes)
logP
2.41Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
71731-58-3
SMILES
C[N@@+]12CCCC[C@H]1CCC(=C(c1cccs1)c1cccs1)C2.[Br-]
InChIKey
VKBNGRDAHSELMQ-HKRZSZKNNA-M
InChI
InChI=1/C19H24NS2.BrH/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18;/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3;1H/q+1;/p-1/t16-,20-;/s2

Weigh it out

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

Names and synonyms

6 names
  • 2H-Quinolizinium, 3-(di-2-thienylmethylene)octahydro-5-methyl-, bromide (1:1), (5R,9aR)-rel-
  • 2H-Quinolizinium, 3-(di-2-thienylmethylene)octahydro-5-methyl-, bromide, trans-
  • 2H-Quinolizinium, 3-(di-2-thienylmethylene)octahydro-5-methyl-, bromide, (5R,9aR)-rel-
  • HSR 902
  • Thiaton
  • HS 902

Work with Tiquizium bromide

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

Cyclopropyl-2-thienylmethanone6193-47-131 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook