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Molecule
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
Identifiers
CAS Registry Number
29608-49-9
SMILES
C=CCN=c1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH]c(=NCC=C)[nH]1.CS(=O)(=O)O
InChI Key
QLOOZWWKRKLKMX-UHFFFAOYSA-N
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)
Names and Synonyms
- Almitrine Bismesylate Synonym
- 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) Synonym
- s-Triazine, 2,4-bis(allylamino)-6-[4-[bis(p-fluorophenyl)methyl]-1-piperazinyl]-, dimethanesulfonate Synonym
- 1,3,5-Triazine-2,4-diamine, 6-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-N,N′-di-2-propenyl-, dimethanesulfonate Synonym
- 1-(4,6-Bis(allylamino)-2-s-triazinyl)-4-(4,4′-difluorobenzhydryl)piperazine bis(methane sulfonate) Synonym
- 1-[4,6-Bis(allylamino)-s-triazin-2-yl]-4-(di-p-fluorobenzhydryl)piperazine bis(methanesulfonate) Synonym
- 1-(4,6-Diallylamino-2-triazinyl)-4-(di-p-fluorobenzhydryl)piperazine bis(methanesulfonate) Synonym
- Almitrine bismethanesulfonate Synonym
- Almitrine dimesylate Synonym
- Vectarion Synonym
- Almitrine bismesylate Synonym
- Almitrine dimethanesulfonate Synonym
- Almitrine mesylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 573.67 g/mol | CAS Common Chemistry |
| 573.6700000000003 g/mol | RDKit | |
| 573.663 g/mol | chempirical lib | |
| 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 |
| 2.605 | RDKit | |
| Molar Refractivity | 150.09399999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2963 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 573.233365356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 573.67 g/mol. Edit any field — others recompute live.
