3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
-9.6791 -0.4204 -1.1764 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 0.9824 -1.3147 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.9214 -0.3794 1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 0.6833 2.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 0.6760 0.0221 N 0 3 0 0 0 0 0 0 0 0 0 0
3.1169 -1.5556 2.2011 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 -0.0132 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4862 -0.7521 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 1.6118 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 -0.9638 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4141 1.4415 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 0.8373 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 -0.1497 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8236 -0.0322 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3784 -0.1153 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6985 -1.0325 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 1.3874 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 -0.2741 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7251 -0.9626 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3585 0.6383 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 -1.0472 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 2.0217 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 -1.8361 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 1.8692 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0555 -1.0567 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6890 0.5442 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0374 -0.3034 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8260 -1.9451 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 3.2818 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 -2.7341 -2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 3.1293 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -2.7858 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7271 -1.7923 3.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 -2.7885 -2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3819 3.8356 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 -0.9886 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 -1.4038 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 2.6287 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 1.4010 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 -0.8118 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 -2.0106 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 2.1187 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 1.7789 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 0.6528 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 1.8829 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -1.1537 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1151 -0.0659 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 -1.2950 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 -1.5761 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1104 1.2973 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5312 -0.4446 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 1.6160 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0132 -1.8519 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8237 1.3501 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3135 -1.7224 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4440 1.1354 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8963 -1.9956 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 3.8291 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3989 -3.3932 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6937 3.5597 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6717 -3.2557 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 -3.4736 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 -2.6447 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -2.2696 4.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 -2.4415 3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 -0.8462 3.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8462 -3.4899 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 4.8156 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 5 1 0 0 0 0
3 7 1 0 0 0 0
3 48 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
19 25 1 0 0 0 0
19 49 1 0 0 0 0
20 26 2 0 0 0 0
20 50 1 0 0 0 0
21 28 1 0 0 0 0
21 51 1 0 0 0 0
22 29 1 0 0 0 0
22 52 1 0 0 0 0
23 30 2 0 0 0 0
23 53 1 0 0 0 0
24 31 2 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
28 34 2 0 0 0 0
28 57 1 0 0 0 0
29 35 2 0 0 0 0
29 58 1 0 0 0 0
30 34 1 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
M CHG 2 2 -1 5 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
4.2 InChI
InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
4.3 InChIKey
KXVSBTJVTUVNPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)C(CC[N+]1(CCC(CC1)(C2=CC=C(C=C2)Cl)O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4
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)
