3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
0.4629 -2.5236 -0.0861 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0815 -3.2135 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2135 -3.2764 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -1.4871 -0.8087 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2597 1.9495 0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9546 2.2995 -0.1326 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 -0.2538 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 -0.4894 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 0.7808 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 -1.3753 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 -0.6214 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4728 0.2763 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8610 1.0469 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3273 1.0366 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 -1.2591 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 -0.7323 -1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5047 0.3870 1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6496 2.0534 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6486 -0.3765 2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2821 0.9137 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3841 0.0309 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 3.3228 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 1.5112 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 -1.1998 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 0.0854 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -0.8411 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7425 0.4427 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5980 0.4242 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 1.7184 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -1.2568 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4177 0.1036 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7395 1.4243 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 -1.8310 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 -1.3625 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 1.0610 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1046 3.0007 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7906 1.6770 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6831 -0.2809 3.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 1.5035 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 -0.0571 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 3.9521 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 3.3877 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 3.7530 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 0.5469 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1046 2.2243 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1982 1.4013 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8332 2.6410 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4653 1.4209 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
4 8 1 0 0 0 0
4 30 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-(5-aminopentyl)-5-(dimethylamino)naphthalene-1-sulfonamide
4.2 InChI
InChI=1S/C17H25N3O2S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)19-13-5-3-4-12-18/h6-11,19H,3-5,12-13,18H2,1-2H3
4.3 InChIKey
MLEBFEHOJICQQS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCN
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)
