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Color Developing Agent 3
CAS: 25646-71-3 | C12H23N3O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25646-71-3
Molecular Formula:
C12H23N3O6S2
Molecular Mass:
369.47 g/mol
Names and Synonyms:
Color Developing Agent 3
Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-, sulfate (2:3)
Methanesulfonamide, N-[2-(4-amino-N-ethyl-m-toluidino)ethyl]-, sulfate (2:3)
4-Amino-N-ethyl-N-[β-methanesulfonamidoethyl]-m-toluidine sesquisulfate
4-Amino-3-methyl-N-ethyl-N-β-(methanesulfonamido)ethylaniline sesquisulfate
CD 3
Kodak CD 3
CD-III
FCD 03
Identifiers:
SMILES:
CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O=S(=O)(O)O
InChI:
InChI=1S/C12H21N3O2S.H2O4S/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;1-5(2,3)4/h5-6,9,14H,4,7-8,13H2,1-3H3;(H2,1,2,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.47 g/mol | CAS Common Chemistry |
| 369.46500000000003 g/mol | RDKit | |
| 369.1028274559999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Color_Developing_Agent_3 | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)O.O=S(=O)(NCCN(C1=CC=C(N)C(=C1)C)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H21N3O2S.H2O4S/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;1-5(2,3)4/h5-6,9,14H,4,7-8,13H2,1-3H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=CLJDCQWROXMJAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-, sulfate (2:3) | CAS Common Chemistry |
| Color Developing Agent 3 | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 150.02999999999997 Ų | RDKit |
| LogP | 0.29992000000000163 | RDKit |
| Molar Refractivity | 90.50230000000006 | RDKit |
