3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.2168 1.3198 -1.0236 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6888 0.9794 -2.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0367 -0.2814 0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 -1.7644 -0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2521 -0.9021 -0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2223 -1.1127 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 1.1216 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 -0.9187 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7842 1.9562 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -0.2683 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 -1.2304 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 1.7488 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -2.1967 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4387 -1.5419 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 -1.5218 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 3.3544 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -0.8809 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 3.1396 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 -2.8016 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 3.9433 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -2.1422 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 0.1402 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 -0.9009 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -2.1852 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 -2.3025 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 -0.9155 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -0.7059 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 1.1794 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -2.7466 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 -1.9326 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7113 -0.4847 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 -2.0948 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 -2.0215 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 -0.4571 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 -1.9641 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 3.9980 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4566 -0.3819 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 3.5898 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8305 -3.7812 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 5.0243 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 -2.6071 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N,N-dimethyl-1-(5-oxophenothiazin-10-yl)propan-2-amine
4.2 InChI
InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
4.3 InChIKey
OWTCLFIFAFHQIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CN1C2=CC=CC=C2S(=O)C3=CC=CC=C31)N(C)C
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)
