3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 19 0 0 0 0 0 0 0999 V2000
-1.5155 -0.3600 -0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7170 0.2154 -0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6602 1.8744 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9005 -0.4475 -0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 -0.0296 1.4348 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -1.7839 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 0.0051 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 0.5926 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 -0.0664 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 -1.9541 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 -2.3145 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 -2.2289 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -0.8696 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 0.6744 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5980 0.5078 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 2.0901 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6259 -0.6688 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 -0.5194 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 0.2314 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 -0.2678 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 8 1 0 0 0 0
2 9 2 0 0 0 0
3 8 2 0 0 0 0
3 16 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(diaminomethylidene)-1,1-dimethylguanidine
4.2 InChI
InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
4.3 InChIKey
XZWYZXLIPXDOLR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=N)N=C(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)