3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
2.1239 -0.1229 -1.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2339 1.9617 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0649 1.2898 -0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 -0.8687 0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1762 1.7667 -0.6046 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 -1.2063 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 -2.6670 -0.5165 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8068 -0.2468 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0511 1.1741 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 -1.5902 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 -0.7429 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 -1.4250 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 -3.0423 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0481 -1.8391 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7438 2.8783 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 2.2246 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 -1.6203 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0172 -0.3886 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -0.2201 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8394 -1.2736 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 -2.4657 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9567 1.0526 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8155 3.2579 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 4.1137 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7048 -0.8656 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 -0.2555 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1434 1.7863 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2758 1.1212 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -1.0997 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 -1.5393 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 -2.4951 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -0.9808 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5457 -3.5598 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2410 -3.1312 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6561 -3.5679 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 -1.5991 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 -1.4483 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 -2.9189 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 3.6753 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6041 3.3083 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1149 2.5298 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9652 2.9742 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6143 2.6714 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4232 1.3962 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 0.3998 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8079 -1.1851 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5438 -3.3180 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7748 3.1584 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9790 3.7193 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 3.6539 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9034 4.2055 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2879 5.1140 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 17 2 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
4.2 InChI
InChI=1S/C17H28N4O3/c1-5-21(10-9-20(3)4)16(22)13-18-12-15-11-14(7-8-19-15)17(23)24-6-2/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3
4.3 InChIKey
WCILOMUUNVPIKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCN(C)C)C(=O)CNCC1=NC=CC(=C1)C(=O)OCC
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)
