3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-3.4847 -1.6964 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9631 3.7104 0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6788 -2.4930 0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 0.0337 -0.1141 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 0.1592 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -0.5763 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1205 -0.4920 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 0.1074 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3574 0.2830 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -0.5945 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6427 -0.3673 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3077 0.1644 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8816 0.3873 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1666 -0.2814 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 -0.5943 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 1.3367 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 -0.5693 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4008 0.4467 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8565 2.4659 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5914 -1.4301 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 0.2041 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 1.1950 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 -0.6521 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -1.6017 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 -1.5147 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -0.5738 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2574 1.1285 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 0.2062 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 1.3166 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 0.3239 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 -1.6000 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9758 -0.7324 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6306 -0.3885 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6894 -1.4080 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 1.1386 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 0.3116 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8818 0.4246 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8460 1.4233 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1985 -1.3223 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1838 -0.2997 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 1.4780 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7630 1.3834 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 -1.1981 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7915 0.2154 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4304 0.4525 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3080 -0.0473 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4160 1.4838 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 2.4774 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 2.3759 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -0.8510 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5624 -1.8608 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 4.4064 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0457 -3.0240 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 20 1 0 0 0 0
3 53 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 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 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 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 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N,N-bis(2-hydroxyethyl)dodecanamide
4.2 InChI
InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3
4.3 InChIKey
AOMUHOFOVNGZAN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)N(CCO)CCO
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)
