3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
7.0600 -0.3387 -0.1723 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3408 -1.9354 -0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7774 0.1325 0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2057 0.3085 -1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 0.4098 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2881 -0.3521 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 0.3027 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 0.0867 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 0.8359 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 -0.8984 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3347 1.3959 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7785 0.9039 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -0.0255 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 -1.0064 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 1.2879 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3415 -0.4505 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 1.0970 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7058 -1.2562 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 0.9887 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0962 -1.3646 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3483 -2.0865 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9487 2.6951 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8784 -0.2420 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0822 2.2082 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7202 -2.6961 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 0.1464 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 1.8262 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 1.2915 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9251 1.6249 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 0.6925 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 -1.9440 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 2.1460 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8349 -0.8498 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 -1.1663 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 2.0611 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 -2.1403 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1318 -2.2763 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 -1.9318 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 -2.9977 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 3.1570 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 2.5510 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 3.4102 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 2.4404 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6781 2.0637 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 3.0891 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3070 -3.0253 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3652 -2.6488 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 -3.4692 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8648 0.4542 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7397 -1.2383 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9382 -2.3494 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 16 1 0 0 0 0
2 51 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 23 1 0 0 0 0
6 49 1 0 0 0 0
6 50 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 15 2 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 25 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylanilino]propane-1-sulfonic acid
4.2 InChI
InChI=1S/C19H26N2O3S/c1-12-8-16(9-13(2)18(12)20)17-10-14(3)19(15(4)11-17)21-6-5-7-25(22,23)24/h8-11,21H,5-7,20H2,1-4H3,(H,22,23,24)
4.3 InChIKey
GZNAFYJQMXPVSY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)NCCCS(=O)(=O)O)C
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)
