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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
Names and Synonyms:
Vernakalant
3-Pyrrolidinol, 1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-, (3R)-
(3R)-1-[(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl]-3-pyrrolidinol
Vernakalant
Identifiers:
SMILES:
COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
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
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 | 349.47 g/mol | CAS Common Chemistry |
| 349.47100000000006 g/mol | RDKit | |
| 349.225308472 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 |
| LogP | 2.6407000000000007 | RDKit |
| Molar Refractivity | 97.44280000000008 | RDKit |
