3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-0.1765 0.1610 -0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 0.0891 -2.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7700 -2.0232 1.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 4.5375 -1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 -0.6421 -0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 2.0701 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2048 -0.5784 0.3223 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 2.3058 -1.5290 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 -2.0477 -0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 4.8382 2.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 0.6253 0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3288 1.7731 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 3.0270 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4978 -2.0591 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -0.6795 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1535 0.9533 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6801 -1.7584 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5758 -2.7116 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 -2.6971 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3654 3.3788 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 -4.0366 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 -4.0405 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3019 -4.7038 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 -2.6970 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0561 -1.7222 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1695 0.3083 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 1.4439 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1046 3.1314 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 3.7542 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9894 0.4402 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 1.9812 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2276 1.5257 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 3.8678 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 2.8955 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4914 2.5383 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -4.5465 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7014 -4.6200 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 -1.0728 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 -5.7489 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -3.5400 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 -3.0725 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 -1.3386 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 -2.2314 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1427 -0.1690 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7961 0.6978 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 2.1739 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 1.0485 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 3.8806 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 2.7395 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 4.1263 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 2.9917 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 5.2743 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 5.5635 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
9 38 1 0 0 0 0
10 29 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
4.2 InChI
InChI=1S/C19H24N4O6/c20-6-8-28-10-11-29-9-7-21-13-3-1-2-12-16(13)19(27)23(18(12)26)14-4-5-15(24)22-17(14)25/h1-3,14,21H,4-11,20H2,(H,22,24,25)
4.3 InChIKey
KFHRVSOIOPAUND-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCN
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)
