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4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid hemisodium salt |
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ID: API-28947 CAS:103404-87-1 Supplier:APIchem SMILES:S(=O)(=O)([O-])CCN1CCN(CC1)CCO.[Na+] ChemMol.com FORMULA: C8H17N2NaO4S
MASS: 260.2863
EXACT MASS: 260.0806723
INTERATOMIC DISTANCES
S 1 Na 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
S 1 0.0000
Na 2 1.7320 0.0000
O 3 7.2111 8.8882 0.0000
O 4 1.0000 1.0000 8.1853 0.0000
O 5 1.0000 1.5060 7.5142 1.4142 0.0000
O 6 1.0000 2.3942 7.0382 1.4142 2.0000 0.0000
N 7 2.6457 4.3589 4.5826 3.6055 3.1196 2.5036
N 8 4.5826 6.2450 2.6457 5.5678 4.8715 4.5020
C 9 3.0000 4.5826 4.3589 4.0000 3.1623 3.1623
C 10 3.4641 5.1961 4.0000 4.3589 4.0576 3.0880
C 11 4.0000 5.5678 3.4641 5.0000 4.1231 4.1231
C 12 4.3589 6.0827 3.0000 5.2915 4.8439 4.0664
C 13 1.7320 3.4641 5.5678 2.6457 2.3942 1.5060
C 14 5.5678 7.2111 1.7320 6.5574 5.8079 5.5016
C 15 1.0000 2.6457 6.2450 2.0000 1.4142 1.4142
C 16 6.2450 7.9372 1.0000 7.2111 6.5927 6.0445
H 17 3.1022 4.8211 4.5875 3.9317 3.8094 2.5952
H 18 3.8917 5.6148 3.9399 4.7287 4.5641 3.3853
H 19 3.1671 4.6148 4.5429 4.1528 3.1320 3.5003
H 20 2.4267 3.9716 4.9779 3.4240 2.5426 2.7042
H 21 4.5875 6.1177 3.1021 5.5866 4.6499 4.7402
H 22 3.9399 5.3983 3.8917 4.9303 3.9117 4.2124
H 23 4.5429 6.2747 3.1671 5.4242 5.1306 4.1174
H 24 4.9779 6.7003 2.4267 5.9114 5.4468 4.6788
H 25 1.4156 3.1022 6.1176 2.1997 2.2716 0.9207
H 26 2.1829 3.8917 5.3983 2.9967 2.9527 1.6769
H 27 6.1177 7.7334 1.4155 7.1127 6.3035 6.0924
H 28 5.3983 6.9829 2.1829 6.3974 5.5365 5.4435
H 29 1.5967 3.1512 5.7556 2.5913 1.7679 1.9934
H 30 1.0812 2.4059 6.5415 1.9884 0.9736 1.8413
H 31 5.7557 7.4664 1.5967 6.7054 6.1657 5.4990
H 32 6.5415 8.2566 1.0812 7.4838 6.9625 6.2535
H 33 7.6540 9.3512 0.6201 8.6142 8.0077 7.4193
N 7 N 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 2.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 1.0000 1.7320 1.7320 0.0000
C 11 1.7320 1.0000 1.0000 2.0000 0.0000
C 12 1.7320 1.0000 2.0000 1.0000 1.7320 0.0000
C 13 1.0000 3.0000 1.7320 1.7320 2.6457 2.6457
C 14 3.0000 1.0000 2.6457 2.6457 1.7320 1.7320
C 15 1.7320 3.6055 2.0000 2.6457 3.0000 3.4641
C 16 3.6055 1.7320 3.4641 3.0000 2.6457 2.0000
H 17 1.0813 2.3451 2.0295 0.6200 2.5068 1.5967
H 18 1.5968 2.0295 2.3451 0.6200 2.5068 1.0812
H 19 1.5968 2.0295 0.6200 2.3451 1.0812 2.5068
H 20 1.0812 2.3451 0.6200 2.0294 1.5967 2.5067
H 21 2.3451 1.0812 1.5967 2.5067 0.6200 2.0294
H 22 2.0295 1.5968 1.0812 2.5068 0.6200 2.3451
H 23 2.0295 1.5968 2.5068 1.0812 2.3451 0.6200
H 24 2.3451 1.0813 2.5068 1.5967 2.0295 0.6200
H 25 1.5967 3.5889 2.3451 2.1828 3.2657 3.1512
H 26 1.0812 2.9561 2.0295 1.4155 2.8113 2.4059
H 27 3.5889 1.5967 3.1512 3.2657 2.1829 2.3451
H 28 2.9561 1.0812 2.4059 2.8113 1.4155 2.0295
H 29 1.4155 3.1102 1.4332 2.4059 2.4267 3.1021
H 30 2.1829 3.8982 2.1944 3.1512 3.1671 3.8917
H 31 3.1102 1.4156 3.1022 2.4267 2.4059 1.4332
H 32 3.8982 2.1829 3.8917 3.1671 3.1512 2.1944
H 33 5.0104 3.1408 4.8708 4.3433 4.0130 3.3533
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 4.0000 0.0000
C 15 1.0000 4.5826 0.0000
C 16 4.5826 1.0000 5.2915 0.0000
H 17 1.4156 3.2657 2.4059 3.5889 0.0000
H 18 2.1829 2.8113 3.1512 2.9561 0.7971 0.0000
H 19 2.1829 2.8113 2.1944 3.7220 2.6463 2.9532
H 20 1.4155 3.2657 1.4332 4.0760 2.1561 2.6462
H 21 3.2657 1.4155 3.5889 2.4059 3.0556 2.9498
H 22 2.8113 2.1829 2.9561 3.1512 2.9499 3.0556
H 23 2.8113 2.1829 3.7220 2.1944 1.5278 0.7846
H 24 3.2657 1.4156 4.0761 1.4332 2.1652 1.5278
H 25 0.6200 4.5875 1.0813 5.1245 1.7320 2.5291
H 26 0.6200 3.9399 1.5968 4.3997 0.9350 1.7320
H 27 4.5875 0.6200 5.1245 1.0812 3.8856 3.4207
H 28 3.9399 0.6200 4.3997 1.5968 3.4208 3.0945
H 29 1.0812 4.0630 0.6200 4.8262 2.3121 2.9752
H 30 1.5968 4.8385 0.6200 5.6193 2.9753 3.6918
H 31 4.0630 1.0813 4.8263 0.6200 3.0000 2.3438
H 32 4.8385 1.5968 5.6193 0.6200 3.7118 3.0000
H 33 5.9770 2.2901 6.7056 1.4158 4.9034 4.2029
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 1.5278 2.1652 0.0000
H 22 0.7846 1.5278 0.7971 0.0000
H 23 3.0556 2.9498 2.6462 2.9532 0.0000
H 24 2.9499 3.0556 2.1561 2.6463 0.7971 0.0000
H 25 2.7657 1.9785 3.8856 3.4208 3.2325 3.7661
H 26 2.5703 1.8727 3.4207 3.0945 2.4432 3.0114
H 27 3.2325 3.7661 1.7320 2.5292 2.7656 1.9785
H 28 2.4432 3.0114 0.9349 1.7320 2.5703 1.8728
H 29 1.5763 0.8348 3.0000 2.3438 3.4439 3.6944
H 30 2.2154 1.5763 3.7118 3.0000 4.2097 4.4883
H 31 3.4440 3.6944 2.3121 2.9753 1.5763 0.8348
H 32 4.2097 4.4882 2.9752 3.6918 2.2154 1.5763
H 33 5.0943 5.4857 3.6870 4.4691 3.4185 2.7467
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.7971 0.0000
H 27 5.1826 4.5499 0.0000
H 28 4.5499 3.9767 0.7971 0.0000
H 29 1.4515 1.6888 4.5826 3.8383 0.0000
H 30 1.6889 2.2064 5.3421 4.5826 0.7971 0.0000
H 31 4.5826 3.8383 1.4515 1.6889 4.3994 5.1964
H 32 5.3421 4.5826 1.6888 2.2064 5.1964 5.9935
H 33 6.5026 5.7571 2.0285 2.7807 6.2417 7.0341
H 31 H 32 H 33
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H 31 0.0000
H 32 0.7971 0.0000
H 33 1.9203 1.2046 0.0000
ATOMIC CHARGES
S 1 0.0000000000
Na 2 0.0000000000
O 3 0.0000000000
O 4 -1.0000000000
O 5 0.0000000000
O 6 0.0000000000
N 7 0.0000000000
N 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
H 17 0.0000000000
H 18 0.0000000000
H 19 0.0000000000
H 20 0.0000000000
H 21 0.0000000000
H 22 0.0000000000
H 23 0.0000000000
H 24 0.0000000000
H 25 0.0000000000
H 26 0.0000000000
H 27 0.0000000000
H 28 0.0000000000
H 29 0.0000000000
H 30 0.0000000000
H 31 0.0000000000
H 32 0.0000000000
H 33 0.0000000000
BOND ANGLES
5 1 4 O2 Sac O- 90.000
6 1 4 O2 Sac O- 90.000
15 1 4 C3 Sac O- 179.974
4 1 5 O- Sac O2 90.000
6 1 5 O2 Sac O2 179.974
15 1 5 C3 Sac O2 90.000
4 1 6 O- Sac O2 90.000
5 1 6 O2 Sac O2 179.974
15 1 6 C3 Sac O2 90.000
4 1 15 O- Sac C3 179.974
1 15 29 Sac C3 HC 160.004
1 15 30 Sac C3 HC 79.997
5 1 15 O2 Sac C3 90.000
1 15 29 Sac C3 HC 160.004
1 15 30 Sac C3 HC 79.997
6 1 15 O2 Sac C3 90.000
1 15 29 Sac C3 HC 160.004
1 15 30 Sac C3 HC 79.997
33 3 16 HO O3 C3 119.997
3 16 31 O3 C3 HC 159.996
3 16 32 O3 C3 HC 79.997
16 3 33 C3 O3 HO 119.997
10 7 9 C3 N3 C3 119.999
7 9 11 N3 C3 C3 120.001
7 9 19 N3 C3 HC 160.002
7 9 20 N3 C3 HC 79.995
13 7 9 C3 N3 C3 120.001
7 9 11 N3 C3 C3 120.001
7 9 19 N3 C3 HC 160.002
7 9 20 N3 C3 HC 79.995
9 7 10 C3 N3 C3 119.999
7 10 12 N3 C3 C3 120.001
7 10 17 N3 C3 HC 80.004
7 10 18 N3 C3 HC 160.002
13 7 10 C3 N3 C3 120.001
7 10 12 N3 C3 C3 120.001
7 10 17 N3 C3 HC 80.004
7 10 18 N3 C3 HC 160.002
9 7 13 C3 N3 C3 120.001
7 13 15 N3 C3 C3 120.001
7 13 25 N3 C3 HC 159.996
7 13 26 N3 C3 HC 79.997
10 7 13 C3 N3 C3 120.001
7 13 15 N3 C3 C3 120.001
7 13 25 N3 C3 HC 159.996
7 13 26 N3 C3 HC 79.997
12 8 11 C3 N3 C3 119.999
8 11 21 N3 C3 HC 79.995
8 11 22 N3 C3 HC 160.002
14 8 11 C3 N3 C3 120.001
8 11 21 N3 C3 HC 79.995
8 11 22 N3 C3 HC 160.002
11 8 12 C3 N3 C3 119.999
8 12 23 N3 C3 HC 160.002
8 12 24 N3 C3 HC 80.004
14 8 12 C3 N3 C3 120.001
8 12 23 N3 C3 HC 160.002
8 12 24 N3 C3 HC 80.004
11 8 14 C3 N3 C3 120.001
8 14 16 N3 C3 C3 120.001
8 14 27 N3 C3 HC 160.004
8 14 28 N3 C3 HC 79.997
12 8 14 C3 N3 C3 120.001
8 14 16 N3 C3 C3 120.001
8 14 27 N3 C3 HC 160.004
8 14 28 N3 C3 HC 79.997
19 9 11 HC C3 C3 79.997
9 11 21 C3 C3 HC 160.004
9 11 22 C3 C3 HC 79.997
20 9 11 HC C3 C3 160.004
9 11 21 C3 C3 HC 160.004
9 11 22 C3 C3 HC 79.997
11 9 19 C3 C3 HC 79.997
20 9 19 HC C3 HC 80.007
11 9 20 C3 C3 HC 160.004
19 9 20 HC C3 HC 80.007
17 10 12 HC C3 C3 159.996
10 12 23 C3 C3 HC 79.997
10 12 24 C3 C3 HC 159.996
18 10 12 HC C3 C3 79.997
10 12 23 C3 C3 HC 79.997
10 12 24 C3 C3 HC 159.996
12 10 17 C3 C3 HC 159.996
18 10 17 HC C3 HC 79.999
12 10 18 C3 C3 HC 79.997
17 10 18 HC C3 HC 79.999
22 11 21 HC C3 HC 80.007
21 11 22 HC C3 HC 80.007
24 12 23 HC C3 HC 79.999
23 12 24 HC C3 HC 79.999
25 13 15 HC C3 C3 80.004
13 15 29 C3 C3 HC 79.995
13 15 30 C3 C3 HC 160.002
26 13 15 HC C3 C3 160.002
13 15 29 C3 C3 HC 79.995
13 15 30 C3 C3 HC 160.002
15 13 25 C3 C3 HC 80.004
26 13 25 HC C3 HC 79.999
15 13 26 C3 C3 HC 160.002
25 13 26 HC C3 HC 79.999
27 14 16 HC C3 C3 79.995
14 16 31 C3 C3 HC 80.004
14 16 32 C3 C3 HC 160.002
28 14 16 HC C3 C3 160.002
14 16 31 C3 C3 HC 80.004
14 16 32 C3 C3 HC 160.002
16 14 27 C3 C3 HC 79.995
28 14 27 HC C3 HC 80.007
16 14 28 C3 C3 HC 160.002
27 14 28 HC C3 HC 80.007
30 15 29 HC C3 HC 80.007
29 15 30 HC C3 HC 80.007
32 16 31 HC C3 HC 79.999
31 16 32 HC C3 HC 79.999
TORSION ANGLES
4 1 15 13 180.000
4 1 15 29 180.000
4 1 15 30 180.000
5 1 15 13 179.974
5 1 15 29 0.026
5 1 15 30 0.026
6 1 15 13 0.026
6 1 15 29 179.974
6 1 15 30 179.974
33 3 16 14 179.974
33 3 16 31 0.026
33 3 16 32 0.026
10 7 9 11 0.026
10 7 9 19 179.974
10 7 9 20 179.974
13 7 9 11 179.974
13 7 9 19 0.026
13 7 9 20 0.026
9 7 10 12 0.026
9 7 10 17 179.974
9 7 10 18 179.974
13 7 10 12 179.974
13 7 10 17 0.026
13 7 10 18 0.026
9 7 13 15 0.026
9 7 13 25 179.974
9 7 13 26 179.974
10 7 13 15 179.974
10 7 13 25 0.026
10 7 13 26 0.026
12 8 11 9 0.026
12 8 11 21 179.974
12 8 11 22 179.974
14 8 11 9 179.974
14 8 11 21 0.026
14 8 11 22 0.026
11 8 12 10 0.026
11 8 12 23 179.974
11 8 12 24 179.974
14 8 12 10 179.974
14 8 12 23 0.026
14 8 12 24 0.026
11 8 14 16 179.974
11 8 14 27 0.026
11 8 14 28 0.026
12 8 14 16 0.026
12 8 14 27 179.974
12 8 14 28 179.974
7 9 11 8 0.026
7 9 11 21 179.974
7 9 11 22 179.974
19 9 11 8 179.974
19 9 11 21 0.026
19 9 11 22 0.026
20 9 11 8 179.974
20 9 11 21 0.026
20 9 11 22 0.026
7 10 12 8 0.026
7 10 12 23 179.974
7 10 12 24 179.974
17 10 12 8 179.974
17 10 12 23 0.026
17 10 12 24 0.026
18 10 12 8 179.974
18 10 12 23 0.026
18 10 12 24 0.026
7 13 15 1 179.974
7 13 15 29 0.026
7 13 15 30 0.026
25 13 15 1 0.026
25 13 15 29 179.974
25 13 15 30 179.974
26 13 15 1 0.026
26 13 15 29 179.974
26 13 15 30 179.974
8 14 16 3 179.974
8 14 16 31 0.026
8 14 16 32 0.026
27 14 16 3 0.026
27 14 16 31 179.974
27 14 16 32 179.974
28 14 16 3 0.026
28 14 16 31 179.974
28 14 16 32 179.974
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