3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-1.2774 3.2620 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 3.2650 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 1.1358 0.5183 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 1.1367 -0.5186 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 1.2437 0.5424 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 1.2449 -0.5404 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 -2.6218 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9823 -2.6176 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 -1.3835 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4930 -2.2438 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8731 -1.3775 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -2.2427 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5736 -0.3860 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -1.2617 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 -0.3814 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 -1.2620 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 -0.0867 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -0.0849 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7490 2.3302 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 2.3313 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 -3.1725 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1877 -3.2932 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 -3.1686 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1972 -3.2879 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9216 -1.6833 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7091 -0.9025 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -1.7984 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 -3.1494 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9266 -1.6752 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7144 -0.8961 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 -1.7971 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8926 -3.1495 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8528 -0.8033 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 0.5363 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 -1.0530 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 -1.7417 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8522 -0.7989 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 0.5423 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0919 -1.0544 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 -1.7422 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 0.6013 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 0.5999 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 2 0 0 0 0
3 5 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 18 2 0 0 0 0
5 19 1 0 0 0 0
5 41 1 0 0 0 0
6 20 1 0 0 0 0
6 42 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
19 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N,N'-bis(cyclohexylideneamino)oxamide
4.2 InChI
InChI=1S/C14H22N4O2/c19-13(17-15-11-7-3-1-4-8-11)14(20)18-16-12-9-5-2-6-10-12/h1-10H2,(H,17,19)(H,18,20)
4.3 InChIKey
DSRJIHMZAQEUJV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(=NNC(=O)C(=O)NN=C2CCCCC2)CC1
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)
