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Molecule
Methenamine Hippurate
CAS: 5714-73-8 · C15H21N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5714-73-8
- Molecular Formula
- C15H21N5O3
- Molecular Mass
- 319.36 g/mol
Identifiers
CAS Registry Number
5714-73-8
SMILES
C1N2CN3CN1CN(C2)C3.O=C(O)CN=C(O)c1ccccc1
InChI Key
ROAIXOJGRFKICW-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3.C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-6H2
Names and Synonyms
- Methenamine Hippurate Synonym
- Glycine, N-benzoyl-, compd. with 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane (1:1) Synonym
- Hippuric acid, compd. with hexamethylenetetramine (1:1) Synonym
- Hexamethylenetetramine, monohippurate Synonym
- 1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane, compd. with N-benzoylglycine (1:1) Synonym
- Hexamethylenetetramine hippurate Synonym
- Hippramine Synonym
- Hiprex Synonym
- Methenamine hippurate Synonym
- Haiprex Synonym
- Viapta Synonym
- Hexamethylenetetramine hippuric acid complex Synonym
- R-657 Synonym
- Urex Synonym
- Hexamine hippurate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.36 g/mol | CAS Common Chemistry |
| 319.365 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=CC=CC1.N12CN3CN(C1)CN(C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3.C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ROAIXOJGRFKICW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methenamine hippurate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.85000000000001 Ų | RDKit |
| 82.85 Ų | RDKit | |
| 81.93 Ų | chempirical lib | |
| LogP | 0.056000000000002714 | RDKit |
| 0.056 | RDKit | |
| Molar Refractivity | 84.66860000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 319.164439532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 319.36 g/mol. Edit any field — others recompute live.
