| Formula |
C28H33N5O2S |
| 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 |
503.659 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 |
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| Links |
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| DOI |
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| Downloads |
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|
| Elements |
H
S
C
O
N
|
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