3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
0.1026 2.3426 -1.1120 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3410 0.5334 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9513 -1.5822 -1.1009 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.5071 -2.3310 1.1529 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.2146 -0.9614 1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0281 -2.0583 -0.2007 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.7435 1.0066 -0.7598 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 -1.1114 -1.2867 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 -1.2047 1.1411 N 0 3 0 0 0 0 0 0 0 0 0 0
4.0079 -1.1842 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6617 0.2184 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4043 -3.4639 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 -2.0679 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2454 1.8602 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 1.3297 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 2.3958 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8613 2.4422 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 3.1154 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4238 2.1667 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -0.0553 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 -0.1056 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -1.2852 -2.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -1.6375 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 -1.2485 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 -3.4253 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6487 -3.8393 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 -4.0616 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -1.0792 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -2.8039 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9296 -2.3491 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 1.3690 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7105 3.4256 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 3.4905 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 1.8999 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 4.0269 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9563 3.4187 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 1.8629 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 2.7097 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 0.9326 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 -1.8584 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1813 0.6466 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 -0.4672 -3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 -2.2237 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 -1.3241 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 6 1 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
8 40 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 3 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
M CHG 4 3 -1 4 -1 6 1 9 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N,N-dimethyl-1-[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
4.2 InChI
InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3
4.3 InChIKey
DFJVUWAHTQPQCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-]
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)
