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Alverine Citrate
CAS: 5560-59-8 | C26H35NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5560-59-8
Molecular Formula:
C26H35NO7
Molecular Mass:
473.57 g/mol
Names and Synonyms:
Alverine Citrate
Benzenepropanamine, N-ethyl-N-(3-phenylpropyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Dipropylamine, N-ethyl-3,3′-diphenyl-, citrate (1:1)
Alverine citrate
Gamatran citrate
Spacolin
Antispasmin
Prophelan
Gamatran
Proverine
Spasmonal
Spasmaverine
Profenine
Calmabel
NSC 35459
Identifiers:
SMILES:
CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI:
InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;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 | 473.57 g/mol | CAS Common Chemistry |
| 473.56600000000026 g/mol | RDKit | |
| 473.24135245999986 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.C=1C=CC(=CC1)CCCN(CC)CCCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RYHCACJBKCOBTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Alverine citrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 135.37 Ų | RDKit |
| LogP | 3.3254 | RDKit |
| Molar Refractivity | 128.73120000000011 | RDKit |
