(2R)-2-Amino-3-[(1S)-3-[[(4E)-4-[3-Chloro-4-(3H-Pyridin-1-Ium-3-Id-6-Ylmethoxy)Phenyl]Imino-3-Cyano-7-Ethoxy-Quinolin-1-Ium-3-Id-6-Yl]Amino]-1-[(Dimethylamino)Methyl]-3-Oxo-Propyl]Sulfanyl-Propanoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C33H46ClN7O5S+
IUPAC Name (2r)-2-amino-3-[(1s)-3-[[(4z)-4-[3-chloro-4-(3h-pyridin-1-ium-3-id-6-ylmethoxy)phenyl]imino-3-cyano-7-ethoxy-1,2,5,8-tetrahydroquinoline-2,3,4a,5,6,7,8,8a-octaid-6-yl]amino]-1-[(dimethylamino)methyl]-3-oxo-propyl]sulfanyl-propanoic acid
Molecular Mass 688.280 g·mol−1
Heat of Formation -393.7 ± 16.7 kJ·mol−1
Dipole Moment 15.21 ± 1.08 D
Volume 790.53 Å 3
Surface Area 606.68 Å 2
HOMO Energy -8.39 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
InChIKey CXMVJCAKRQXCGR-FCMVCYNJSA-O
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C Cl H O N S