N-(3-Aminopropyl)-N-[1-(5-Benzyl-3-Methyl-4-Oxo-4,5-Dihydro[1,2]Thiazolo[5,4-D]Pyrimidin-6-Yl)-2-Methylpropyl]-4-Methylbenzamide

Molecule SVG Image

Properties Simple | Detailed

Formula C28H34N5O2S
IUPAC Name n-(3-aminopropyl)-n-[(1r)-1-(5-benzyl-3-methyl-4-oxo-isothiazolo[5,4-d]pyrimidin-7-ium-3a-id-6-yl)-2-methyl-propyl]-4-methyl-benzamide
Molecular Mass 504.667 g·mol−1
Heat of Formation -83.0 ± 16.7 kJ·mol−1
Dipole Moment 4.21 ± 1.08 D
Volume 617.81 Å 3
Surface Area 485.89 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 1.90 ± eV
Point Group Symmetry C1
InChIKey SMFXSYMLJDHGIE-XMMPIXPASA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N