N-(6-Chloro-3,3-Dimethyl-3,4-Dihydro-1-Isoquinolinyl)-3-[2-Propyl-4-(1H-Pyrazol-4-Yl)-3-Thienyl]Alanine

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Properties Simple | Detailed

Formula C24H27ClN4O2S
IUPAC Name (2s)-2-[(6-chloro-3,3-dimethyl-4h-isoquinolin-1-yl)amino]-3-(2-propyl-4-pyrazol-1-ium-4-id-4-yl-thiophen-1-ium-2-ylium-3-yl)propanoic acid
Molecular Mass 471.015 g·mol−1
Heat of Formation -125.4 ± 16.7 kJ·mol−1
Dipole Moment 2.13 ± 1.08 D
Volume 556.69 Å 3
Surface Area 421.69 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -1.05 ± eV
Point Group Symmetry C1
InChIKey GZLUSHWHRPZJDJ-FQEVSTJZSA-N
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