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Molecule
Landiolol
CAS: 133242-30-5 · C25H39N3O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133242-30-5
- Molecular Formula
- C25H39N3O8
- Molecular Mass
- 509.60 g/mol
Identifiers
CAS Registry Number
133242-30-5
SMILES
CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCN=C(O)N3CCOCC3)cc2)O1
InChI Key
WMDSZGFJQKSLLH-RBBKRZOGSA-N
InChI
InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1
Names and Synonyms
- Landiolol Synonym
- Benzenepropanoic acid, 4-[(2S)-2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-, [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester Synonym
- Benzenepropanoic acid, 4-[2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, [S-(R*,R*)]- Synonym
- ONO 1101 Synonym
- Landiolol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 509.60 g/mol | CAS Common Chemistry |
| 509.60000000000036 g/mol | RDKit | |
| 509.6 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC1)(C)C)CCC2=CC=C(OCC(O)CNCCNC(=O)N3CCOCC3)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WMDSZGFJQKSLLH-RBBKRZOGSA-N | CAS Common Chemistry |
| Name | Landiolol | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.31 Ų | RDKit |
| 131.08 Ų | chempirical lib | |
| LogP | 0.8894000000000037 | RDKit |
| 0.8894 | RDKit | |
| Molar Refractivity | 132.3203 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.68 | RDKit |
| Exact Mass | 509.273715208 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.
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MW = 509.60 g/mol. Edit any field — others recompute live.
