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Molecule
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
Identifiers
CAS Registry Number
88637-37-0
SMILES
CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
SPCKHVPPRJWQRZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Diphenhydramine Citrate Common Name
- Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Diphenhydramine citrate Synonym
- 2-(Benzhydryloxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.48 g/mol | CAS Common Chemistry |
| 447.48400000000026 g/mol | RDKit | |
| 447.484 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 |
| 144.37 Ų | chempirical lib | |
| LogP | 2.1056999999999997 | RDKit |
| 2.1057 | RDKit | |
| Molar Refractivity | 116.3242000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 447.1893168879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 447.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H29NO8.
