3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
-3.5639 1.0758 1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 -0.1201 -0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 0.6450 1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 1.6291 -0.5898 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 -4.3032 0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3943 2.5180 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 1.8500 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 -1.2871 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 -1.8882 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 2.8278 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7539 -0.3515 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 1.5116 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 -2.8429 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2310 0.8532 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 0.8356 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 -3.4135 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 0.4604 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 3.4509 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 1.8636 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7859 2.5119 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 0.9246 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 -2.0992 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 -0.7693 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 -2.4259 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 -1.0896 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 3.3103 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6010 3.5071 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3145 0.0097 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -0.8890 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 2.4264 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7636 0.8511 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 -3.6587 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 -2.3072 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 1.3764 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 -0.0802 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 1.5134 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 -2.6016 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6291 -3.9661 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -5.0790 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -4.7152 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 -0.3660 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 1 0 0 0 0
2 41 1 0 0 0 0
3 17 2 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-(6-aminohexanoylamino)hexanoic acid
4.2 InChI
InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)
4.3 InChIKey
IWENLYKHSZCPRD-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCC(=O)NCCCCCC(=O)O)CCN
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)
