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Almitrine Bismesylate
CAS: 29608-49-9 | C27H33F2N7O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29608-49-9
Molecular Formula:
C27H33F2N7O3S
Molecular Mass:
573.67 g/mol
Names and Synonyms:
Almitrine Bismesylate
1,3,5-Triazine-2,4-diamine, 6-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-N2,N4-di-2-propen-1-yl-, methanesulfonate (1:2)
s-Triazine, 2,4-bis(allylamino)-6-[4-[bis(p-fluorophenyl)methyl]-1-piperazinyl]-, dimethanesulfonate
1,3,5-Triazine-2,4-diamine, 6-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-N,N′-di-2-propenyl-, dimethanesulfonate
1-(4,6-Bis(allylamino)-2-s-triazinyl)-4-(4,4′-difluorobenzhydryl)piperazine bis(methane sulfonate)
1-[4,6-Bis(allylamino)-s-triazin-2-yl]-4-(di-p-fluorobenzhydryl)piperazine bis(methanesulfonate)
1-(4,6-Diallylamino-2-triazinyl)-4-(di-p-fluorobenzhydryl)piperazine bis(methanesulfonate)
Almitrine bismethanesulfonate
Almitrine dimesylate
Vectarion
Almitrine bismesylate
Almitrine dimethanesulfonate
Almitrine mesylate
Identifiers:
SMILES:
C=CCN=c1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH]c(=NCC=C)[nH]1.CS(=O)(=O)O
InChI:
InChI=1S/C26H29F2N7.CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);1H3,(H,2,3,4)
Key Properties
Melting Point
243 °C (decomp)
CAS Common Chemistry
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 | 573.67 g/mol | CAS Common Chemistry |
| 573.6700000000003 g/mol | RDKit | |
| 573.233365356 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C.FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)N3CCN(C=4N=C(N=C(N4)NCC=C)NCC=C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H29F2N7.CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=QLOOZWWKRKLKMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C (decomp) | CAS Common Chemistry |
| Name | Almitrine bismesylate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 130.04 Ų | RDKit |
| LogP | 2.6050000000000004 | RDKit |
| Molar Refractivity | 150.09399999999985 | RDKit |
