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Molecule
N,N-Bis(2-Hydroxyethyl)-P-Phenylenediamine Sulfate
CAS: 54381-16-7 · C10H18N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54381-16-7
- Molecular Formula
- C10H18N2O6S
- Molecular Mass
- 294.33 g/mol
Identifiers
CAS Registry Number
54381-16-7
SMILES
Nc1ccc(N(CCO)CCO)cc1.O=S(=O)(O)O
InChI Key
KMCFMEHSEWDYKG-UHFFFAOYSA-N
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)
Names and Synonyms
- N,N-Bis(2-Hydroxyethyl)-P-Phenylenediamine Sulfate Systematic Name
- Ethanol, 2,2′-[(4-aminophenyl)imino]bis-, sulfate (1:1) (salt) Synonym
- N,N-Bis(2-hydroxyethyl)-p-phenylenediamine sulfate Synonym
- 4-Amino-N,N-di(β-hydroxyethyl)aniline sulfate Synonym
- N,N-Bis(hydroxyethyl)-p-phenylenediamine sulfate Synonym
- N,N-Bis(β-hydroxyethyl)-p-phenylenediamine monosulfate Synonym
- 2,2′-[(4-Aminophenyl)imino]bisethanol sulfate Synonym
- Ro 371 Synonym
- N,N-Bis(2-hydroxy)-p-phenylenediamine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.33 g/mol | CAS Common Chemistry |
| 294.329 g/mol | RDKit | |
| 294.322 g/mol | chempirical lib | |
| 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 |
| -0.593 | RDKit | |
| Molar Refractivity | 71.41640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 294.088557296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 294.33 g/mol. Edit any field — others recompute live.
