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Cinchonanium, 9-Hydroxy-1-(Phenylmethyl)-, Chloride, (8Α,9R)-
CAS: 69257-04-1 | C26H29ClN2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
69257-04-1
Molecular Formula:
C26H29ClN2O
Molecular Mass:
420.98 g/mol
Names and Synonyms:
Cinchonanium, 9-Hydroxy-1-(Phenylmethyl)-, Chloride, (8Α,9R)-
Cinchonanium, 9-hydroxy-1-(phenylmethyl)-, chloride, (8α,9R)-
(-)-1-Benzylcinchonidinium chloride
1-Benzylcinchonidinium chloride
(-)-N-Benzylcinchonidinium chloride
N-Benzylcinchonidinium chloride
(8S,9R)-(-)-N-Benzylcinchonidinium chloride
(-)-N-Benzylcinchonadinium chloride
Identifiers:
SMILES:
C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.[Cl-]
InChI:
InChI=1S/C26H29N2O.ClH/c1-2-20-18-28(17-19-8-4-3-5-9-19)15-13-21(20)16-25(28)26(29)23-12-14-27-24-11-7-6-10-22(23)24;/h2-12,14,20-21,25-26,29H,1,13,15-18H2;1H/q+1;/p-1/t20-,21-,25-,26+,28+;/m0./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 | 420.98 g/mol | CAS Common Chemistry |
| 420.98400000000004 g/mol | RDKit | |
| 420.19684122800004 g/mol | RDKit | |
| Canonical SMILES | [Cl-].OC(C=1C=CN=C2C=CC=CC21)C3CC4CC[N+]3(CC=5C=CC=CC5)CC4C=C | CAS Common Chemistry |
| InChI | InChI=1S/C26H29N2O.ClH/c1-2-20-18-28(17-19-8-4-3-5-9-19)15-13-21(20)16-25(28)26(29)23-12-14-27-24-11-7-6-10-22(23)24;/h2-12,14,20-21,25-26,29H,1,13,15-18H2;1H/q+1;/p-1/t20-,21-,25-,26+,28+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FCHYSBWCOKEPNQ-SPTWEYDNSA-M | CAS Common Chemistry |
| Name | Cinchonanium, 9-hydroxy-1-(phenylmethyl)-, chloride, (8α,9R)- | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.8836 | RDKit |
| Molar Refractivity | 117.04220000000005 | RDKit |
