3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
-1.6110 0.6683 -2.3558 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6648 2.3165 0.8401 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 -1.0375 0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 -0.7943 -2.4887 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.2914 1.3133 -2.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 1.3268 -3.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4631 3.9383 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1629 1.8862 2.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4054 2.0157 -0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6130 -5.3939 0.1105 N 0 3 0 0 0 0 0 0 0 0 0 0
4.5870 3.2607 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 0.0590 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 -1.2900 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0741 0.9138 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -1.8655 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 0.3197 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 0.6130 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 -4.1234 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 2.4792 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 -3.1922 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4980 1.0909 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 -2.2281 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 2.3163 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2366 0.9194 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 -3.5564 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 3.0920 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 0.8237 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 -6.3429 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9740 -5.9817 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 4.7077 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8892 2.6283 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 1.4444 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0564 1.6591 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 1.3487 1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 -6.6059 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 -6.1934 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 5.2890 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3730 2.1751 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -3.5415 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 0.5539 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 -1.8565 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 2.8345 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 -4.1665 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 4.1666 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4486 0.5896 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 -7.2793 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -6.0011 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8764 -6.9530 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 -5.3927 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 5.0657 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4768 5.1158 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 1.8119 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6194 3.3505 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 1.6920 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 1.5146 2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 -5.6974 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 -7.0148 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 -7.3340 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 -5.2512 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 -6.8483 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 -6.6630 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 4.9980 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 4.9588 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 6.3825 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4301 3.0203 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 1.4247 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3741 1.7394 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0648 4.3381 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
2 8 2 0 0 0 0
2 9 2 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
7 68 1 0 0 0 0
10 18 2 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 19 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
17 24 2 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 32 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 34 2 0 0 0 0
27 45 1 0 0 0 0
28 35 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 36 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 37 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 38 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 33 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
M CHG 2 4 -1 10 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-sulfobenzenesulfonate
4.2 InChI
InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
4.3 InChIKey
IOOMXAQUNPWDLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)[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)
