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N,N-Bis(2-Hydroxyethyl)-P-Phenylenediamine Sulfate
CAS: 54381-16-7 | C10H18N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54381-16-7
Molecular Formula:
C10H18N2O6S
Molecular Mass:
294.33 g/mol
Names and Synonyms:
N,N-Bis(2-Hydroxyethyl)-P-Phenylenediamine Sulfate
Ethanol, 2,2′-[(4-aminophenyl)imino]bis-, sulfate (1:1) (salt)
N,N-Bis(2-hydroxyethyl)-p-phenylenediamine sulfate
4-Amino-N,N-di(β-hydroxyethyl)aniline sulfate
N,N-Bis(hydroxyethyl)-p-phenylenediamine sulfate
N,N-Bis(β-hydroxyethyl)-p-phenylenediamine monosulfate
2,2′-[(4-Aminophenyl)imino]bisethanol sulfate
Ro 371
N,N-Bis(2-hydroxy)-p-phenylenediamine sulfate
Identifiers:
SMILES:
Nc1ccc(N(CCO)CCO)cc1.O=S(=O)(O)O
InChI:
InChI=1S/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(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 | 294.33 g/mol | CAS Common Chemistry |
| 294.329 g/mol | RDKit | |
| 294.088557296 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OCCN(C1=CC=C(N)C=C1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=KMCFMEHSEWDYKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Bis(2-hydroxyethyl)-p-phenylenediamine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 144.32 Ų | RDKit |
| LogP | -0.5929999999999997 | RDKit |
| Molar Refractivity | 71.41640000000002 | RDKit |
