3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-5.2102 -1.3467 -0.3788 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 -0.8978 0.3118 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.2211 -0.4792 -0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6459 -2.4382 -1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9374 -1.7775 -0.1066 N 0 3 0 0 0 0 0 0 0 0 0 0
1.3677 3.2814 0.6712 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7887 -1.9864 1.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 -0.1237 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 -0.6474 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 0.0233 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 -1.9409 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 -1.2835 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7662 1.1609 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 -3.1065 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 1.4097 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 2.3304 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 2.7471 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 0.6228 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 1.2020 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 3.3395 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 0.3754 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 2.5395 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8748 -0.3416 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 -2.6626 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 -0.8775 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 0.1005 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 -0.8271 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 0.3200 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 0.8176 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 -2.7388 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3979 -2.2668 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1073 -1.1536 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 -2.0803 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3576 -2.9550 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0534 -3.4326 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8290 -3.8112 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 2.5760 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 4.2375 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -0.4214 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 4.3806 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 1.0081 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8118 -0.3609 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 2.9810 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2862 0.3858 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1657 -0.9858 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4958 -1.4265 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4059 -3.3363 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -3.2601 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3297 -1.9292 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 5 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 24 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
M CHG 2 2 -1 5 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-methyl-2-[3-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-1H-indol-5-yl]ethanesulfonamide
4.2 InChI
InChI=1S/C17H25N3O3S/c1-18-24(22,23)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2,21)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
4.3 InChIKey
CIRYHRZTATXPEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CC[N+](CC3)(C)[O-]
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
