3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
-2.0773 0.0000 -0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0627 -1.1997 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 1.1999 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 0.0000 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 -2.3448 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 2.3447 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 0.0002 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 -1.2499 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8268 1.2498 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 -1.1221 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 1.1221 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 -1.0823 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 -1.8345 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 -1.8473 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 1.8297 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 1.0821 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 1.8519 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 -2.3354 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -3.2152 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 2.3352 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4702 3.2151 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 11 2 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
4.2 InChI
InChI=1S/C5H10N6/c1-11(2)5-9-3(6)8-4(7)10-5/h1-2H3,(H4,6,7,8,9,10)
4.3 InChIKey
IEFWDQQGFDLKFK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=NC(=NC(=N1)N)N
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)