Monomers
3-[Diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]azaniumyl]propane-1-sulfonate
Identifiers
IUPAC name
3-[diethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]azaniumyl]propane-1-sulfonate
InchI
InChI=1S/C15H29NO6S/c1-5-16(6-2,8-7-13-23(18,19)20)9-10-21-11-12-22-15(17)14(3)4/h3,5-13H2,1-2,4H3
InchI Key
FGWCDFKNCOKXIL-UHFFFAOYSA-N
SMILES
CC[N+](CCOCCOC(=O)C(=C)C)(CCCS(=O)(=O)[O-])CC
Canonical SMILES
CC[N+](CC)(CCCS(=O)(=O)[O-])CCOCCOC(=O)C(=C)C
Isomeric SMILES
CC[N+](CC)(CCCS(=O)(=O)[O-])CCOCCOC(=O)C(=C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C15H29NO6S
Heavy Atom Count
23
Molecular Weight
351.465
Exact Molecular Weight
351.1716
Valence Electrons
136
Radical Electrons
0
tPSA
92.73
MolLogP
0.9142
H Bond Acceptors
6
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
52 51 0 0 0 0 0 0 0 0999 V2000
-1.8890 0.9216 2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7667 -0.2391 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8785 0.0618 -0.2527 N 0 0 0 0 0 4 0 0 0 0 0 0
-0.9778 1.0673 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 0.7221 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 0.4391 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3035 0.1507 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7313 -1.0512 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1128 -1.3427 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 -0.5049 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8484 0.6111 -0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5545 -0.8682 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8885 -2.0171 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5962 0.0972 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 0.6948 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2780 0.0544 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6244 0.6404 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 2.3461 0.4448 S 0 0 0 0 0 6 0 0 0 0 0 0
-7.0902 2.8869 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 2.4339 1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 3.3073 -0.4246 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.9080 -1.1074 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0708 -2.2475 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 1.8035 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 1.2948 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3851 0.5707 3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8007 -0.7405 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5295 -1.0464 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1095 2.0245 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 1.2472 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 1.6235 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 -0.0947 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -0.0068 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 1.0441 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4850 -0.9158 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 -1.9619 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9300 -2.2566 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1604 -2.7473 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3250 1.0779 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4908 0.2268 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6031 -0.2283 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4304 0.5974 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 1.7650 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 0.1666 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3576 -1.0470 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8236 0.5086 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4331 0.1077 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9466 -1.4497 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 -0.7861 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 -2.8601 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 -2.9524 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 -2.0216 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 3
12 14 1 0
3 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 2 0
18 21 1 0
3 22 1 0
22 23 1 0
1 24 1 0
1 25 1 0
1 26 1 0
2 27 1 0
2 28 1 0
4 29 1 0
4 30 1 0
5 31 1 0
5 32 1 0
7 33 1 0
7 34 1 0
8 35 1 0
8 36 1 0
13 37 1 0
13 38 1 0
14 39 1 0
14 40 1 0
14 41 1 0
15 42 1 0
15 43 1 0
16 44 1 0
16 45 1 0
17 46 1 0
17 47 1 0
22 48 1 0
22 49 1 0
23 50 1 0
23 51 1 0
23 52 1 0
M CHG 2 3 1 21 -1
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers