Back to Search
Diphenhydramine Citrate
CAS: 88637-37-0 | C23H29NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88637-37-0
Molecular Formula:
C23H29NO8
Molecular Mass:
447.48 g/mol
Names and Synonyms:
Diphenhydramine Citrate
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Diphenhydramine citrate
2-(Benzhydryloxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate
Identifiers:
SMILES:
CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI:
InChI=1S/C17H21NO.C6H8O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,17H,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
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 | 447.48 g/mol | CAS Common Chemistry |
| 447.48400000000026 g/mol | RDKit | |
| 447.1893168879999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO.C6H8O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,17H,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SPCKHVPPRJWQRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diphenhydramine citrate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 144.6 Ų | RDKit |
| LogP | 2.1056999999999997 | RDKit |
| Molar Refractivity | 116.3242000000001 | RDKit |
