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Molecule
Vernakalant
CAS: 794466-70-9 · C20H31NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 794466-70-9
- Molecular Formula
- C20H31NO4
- Molecular Mass
- 349.47 g/mol
Identifiers
CAS Registry Number
794466-70-9
SMILES
COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
InChI Key
VBHQKCBVWWUUKN-KZNAEPCWSA-N
InChI
InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1
Names and Synonyms
- Vernakalant Common Name
- 3-Pyrrolidinol, 1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-, (3R)- Synonym
- (3R)-1-[(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl]-3-pyrrolidinol Synonym
- Vernakalant Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.47 g/mol | CAS Common Chemistry |
| 349.47100000000006 g/mol | RDKit | |
| 349.471 g/mol | RDKit | |
| Canonical SMILES | OC1CN(CC1)C2CCCCC2OCCC3=CC=C(OC)C(OC)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VBHQKCBVWWUUKN-KZNAEPCWSA-N | CAS Common Chemistry |
| Name | Vernakalant | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.16000000000001 Ų | RDKit |
| 51.16 Ų | RDKit | |
| 50.93 Ų | chempirical lib | |
| LogP | 2.6407000000000007 | RDKit |
| 2.6407 | RDKit | |
| Molar Refractivity | 97.44280000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 349.225308472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 349.47 g/mol. Edit any field — others recompute live.
