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Molecule
Color Developing Agent 3
CAS: 25646-71-3 · C12H23N3O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25646-71-3
- Molecular Formula
- C12H23N3O6S2
- Molecular Mass
- 369.47 g/mol
Identifiers
CAS Registry Number
25646-71-3
SMILES
CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O=S(=O)(O)O
InChI Key
CLJDCQWROXMJAZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Color Developing Agent 3 Synonym
- Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-, sulfate (2:3) Synonym
- Methanesulfonamide, N-[2-(4-amino-N-ethyl-m-toluidino)ethyl]-, sulfate (2:3) Synonym
- 4-Amino-N-ethyl-N-[β-methanesulfonamidoethyl]-m-toluidine sesquisulfate Synonym
- 4-Amino-3-methyl-N-ethyl-N-β-(methanesulfonamido)ethylaniline sesquisulfate Synonym
- CD 3 Synonym
- Kodak CD 3 Synonym
- CD-III Synonym
- FCD 03 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.47 g/mol | CAS Common Chemistry |
| 369.46500000000003 g/mol | RDKit | |
| 369.465 g/mol | RDKit | |
| 369.451 g/mol | chempirical lib | |
| 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 |
| 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 |
| 150.03 Ų | RDKit | |
| LogP | 0.29992000000000163 | RDKit |
| 0.2999 | RDKit | |
| Molar Refractivity | 90.50230000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 369.1028274559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 369.47 g/mol. Edit any field — others recompute live.
