2-(3-Bromophenoxy)-4-{(1R)-3,3-Dimethyl-1-[(3S)-3-(5-Methyl-2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-1-Piperidinyl]Butyl}Benzoic Acid

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Properties Simple | Detailed

Formula C29H34BrN3O5++
IUPAC Name 2-(3-bromophenoxy)-4-[(1r)-3,3-dimethyl-1-[(1r,3s)-3-(5-methyl-2,4-dioxo-pyrimidin-1-ium-5-id-1-yl)-1-piperidyl]butyl]benzoic acid
Molecular Mass 584.501 g·mol−1
Heat of Formation -773.1 ± 16.7 kJ·mol−1
Dipole Moment 5.49 ± 1.08 D
Volume 644.22 Å 3
Surface Area 475.05 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy 2.21 ± eV
Point Group Symmetry C1
InChIKey SXYGLXXKMZTVNB-XUZZJYLKSA-N
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Elements H C Br O N