3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.6171 -0.3027 -0.2366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0697 0.9247 -0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 -0.1321 -0.4998 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 -0.6578 0.5859 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 2.2896 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2414 1.0152 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 -0.4888 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 3.4506 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 2.3515 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8635 4.6731 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 3.5742 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 -1.7683 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 0.6032 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 4.7350 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 -1.8245 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9318 -1.9534 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 0.4180 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7632 -0.8603 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -3.0465 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 -1.7503 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 -4.2050 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 -2.9089 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 -4.1363 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 3.4346 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 1.4733 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0308 -1.1098 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 5.5772 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0548 3.6234 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 -2.6293 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 1.6130 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 5.6870 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3566 -2.9486 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8656 1.2688 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 -1.0044 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 -3.1101 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 -0.7993 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 -5.1606 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2803 -2.8556 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 -5.0383 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 26 1 0 0 0 0
2 6 2 3 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N'-anilino-N-phenyliminobenzenecarboximidamide
4.2 InChI
InChI=1S/C19H16N4/c1-4-10-16(11-5-1)19(22-20-17-12-6-2-7-13-17)23-21-18-14-8-3-9-15-18/h1-15,20H
4.3 InChIKey
BEIHVSJTPTXQGB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=NNC2=CC=CC=C2)N=NC3=CC=CC=C3
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)
