3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-4.1032 -3.0996 -1.3084 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 1.5138 1.6819 S 0 0 1 0 0 0 0 0 0 0 0 0
-2.0062 2.6073 1.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0414 -0.0493 -0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -2.0995 0.9279 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8057 -1.0039 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -1.2927 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2389 -0.4383 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 1.2644 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 -1.8563 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 0.2494 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 2.1082 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 -1.4793 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 1.8041 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 -0.1085 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 3.4300 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -1.8259 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9299 3.1204 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8487 -1.1386 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 3.9347 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2110 -3.0736 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4592 -2.5669 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 -0.6693 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 -1.9924 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 -0.4038 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 -2.0109 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 -2.7729 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 -1.1312 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5816 -2.0083 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 1.2287 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6302 0.4050 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 4.0777 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 3.5067 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 -1.3953 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8221 4.9574 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 -3.9910 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1653 -3.3562 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4816 -2.6532 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 -1.8264 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4708 -2.6969 2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 -3.5186 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 3 2 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 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
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(2-chloro-5-oxophenothiazin-10-yl)-N,N-dimethylpropan-1-amine
4.2 InChI
InChI=1S/C17H19ClN2OS/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)22(21)17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
4.3 InChIKey
QEPPAOXKZOTMPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl
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)
