3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
6.0660 0.9480 1.1795 O 0 5 0 0 0 0 0 0 0 0 0 0
6.1016 0.1195 0.0791 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0233 0.2144 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 -0.6332 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 -0.6181 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 0.1423 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 0.2781 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 -0.7114 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 -0.5041 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 0.3925 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3414 -0.4388 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5807 0.4557 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 0.9734 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3266 -0.7559 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8645 -0.3736 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0972 0.5113 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0597 0.8683 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 0.8692 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -1.3322 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2749 -1.2487 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 -1.2246 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 -1.3107 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 0.8772 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 0.7179 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4668 0.8982 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 0.9647 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9687 -1.3822 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 -1.3082 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -1.1395 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 -1.1764 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 1.0295 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0115 1.0565 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3972 -1.0869 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 -1.0926 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5328 1.0866 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5943 1.1268 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4568 1.7635 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2028 1.4313 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0829 0.3296 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2247 -1.3621 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3692 -1.3792 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1992 -0.1013 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9291 -0.9859 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8492 -1.0598 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0791 1.1123 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0037 -0.1019 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1598 1.1901 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 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 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
M CHG 2 1 -1 2 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N,N-dimethyldodecan-1-amine oxide
4.2 InChI
InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3
4.3 InChIKey
SYELZBGXAIXKHU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC[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)
