4-[4-[2-[(1R)-7-Fluoro-1-(Isocyanatomethyl)-2-Methylene-3,5,6,8-Tetrahydroquinoline-3,4,4A,5,6,7,8,8A-Octaid-4-Yl]Ethyl]Piperazin-1-Yl]-7H-Thieno[3,2-C]Pyridin-5-Ium-7-Ide

Molecule SVG Image

Properties Simple | Detailed

Formula C25H33FN5OS
IUPAC Name 4-[4-[2-[(1r)-7-fluoro-1-(isocyanatomethyl)-2-methylene-3,5,6,8-tetrahydroquinoline-3,4,4a,5,6,7,8,8a-octaid-4-yl]ethyl]piperazin-1-yl]-7h-thieno[3,2-c]pyridin-5-ium-7-ide
Molecular Mass 470.626 g·mol−1
Heat of Formation 605.0 ± 16.7 kJ·mol−1
Dipole Moment 2.41 ± 1.08 D
Volume 530.96 Å 3
Surface Area 453.48 Å 2
HOMO Energy -8.21 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
InChIKey ZDPDWSUPGWKYLE-UHFFFAOYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C F H O N S