Back to Search
Molecule
Almotriptan Malate
CAS: 181183-52-8 · C21H31N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 181183-52-8
- Molecular Formula
- C21H31N3O7S
- Molecular Mass
- 469.56 g/mol
Identifiers
CAS Registry Number
181183-52-8
SMILES
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O
InChI Key
QHATUKWEVNMHRY-UHFFFAOYSA-N
InChI
InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
Names and Synonyms
- Almotriptan Malate Synonym
- Butanedioic acid, 2-hydroxy-, compd. with N,N-dimethyl-5-[(1-pyrrolidinylsulfonyl)methyl]-1H-indole-3-ethanamine (1:1) Synonym
- Butanedioic acid, hydroxy-, compd. with 1-[[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]pyrrolidine (1:1) Synonym
- Pyrrolidine, 1-[[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]-, hydroxybutanedioate (1:1) Synonym
- LAS 31416 D,L-malate acid Synonym
- Almotriptan malate Synonym
- PNU 180638E Synonym
- Axert Synonym
- PNU 180638 Synonym
- Almotrip forte Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.56 g/mol | CAS Common Chemistry |
| 469.56000000000034 g/mol | RDKit | |
| 470.561 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC(O)C(=O)O.O=S(=O)(N1CCCC1)CC=2C=CC=3NC=C(C3C2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QHATUKWEVNMHRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Almotriptan malate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 151.24 Ų | RDKit |
| LogP | 1.1042000000000007 | RDKit |
| 1.1042 | RDKit | |
| Molar Refractivity | 119.88290000000009 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 469.1882713319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 469.56 g/mol. Edit any field — others recompute live.
