Formula |
C20H29NO6S |
IUPAC Name |
3-[(1r,5s)-3-[(2s)-3-hydroxy-2-phenyl-propanoyl]oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]propane-1-sulfonate |
Molecular Mass |
411.512 g·mol−1 |
Heat of Formation |
-947.1 ± 16.7 kJ·mol−1 |
Dipole Moment |
14.28 ± 1.08 D |
Volume |
474.95 Å 3 |
Surface Area |
387.36 Å 2 |
HOMO Energy |
-9.12 ± 0.55 eV |
LUMO Energy |
-0.77 ± eV |
Point Group Symmetry |
C1
|
InChIKey |
PIWAVOGXKRZQCB-TWHPPBISSA-N |
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Elements |
H
S
C
O
N
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