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Molecule
Cinchonanium, 9-Hydroxy-1-(Phenylmethyl)-, Chloride, (9S)-
CAS: 69221-14-3 · C26H29ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69221-14-3
- Molecular Formula
- C26H29ClN2O
- Molecular Mass
- 420.98 g/mol
Identifiers
CAS Registry Number
69221-14-3
SMILES
C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Cl-]
InChI Key
FCHYSBWCOKEPNQ-QOVGZWAVSA-M
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
Names and Synonyms
- Cinchonanium, 9-Hydroxy-1-(Phenylmethyl)-, Chloride, (9S)- Systematic Name
- Cinchonanium, 9-hydroxy-1-(phenylmethyl)-, chloride, (9S)- Synonym
- (+)-1-Benzylcinchoninium chloride Synonym
- 1-Benzylcinchoninium chloride Synonym
- N-Benzylcinchoninium chloride Synonym
- (+)-N-Benzylcinchoninium chloride Synonym
- (+)-N-Benzylcinchonine chloride Synonym
- N-Benzylcinchonium chloride Synonym
- (+)-N-Benzylcinchonadinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.98 g/mol | CAS Common Chemistry |
| 420.98400000000004 g/mol | RDKit | |
| 420.984 g/mol | RDKit | |
| 420.981 g/mol | chempirical lib | |
| 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-QOVGZWAVSA-M | CAS Common Chemistry |
| Melting Point | 256 °C | CAS Common Chemistry |
| Name | Cinchonanium, 9-hydroxy-1-(phenylmethyl)-, chloride, (9S)- | 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 |
| 33.12 Ų | RDKit | |
| LogP | 1.8836 | RDKit |
| Molar Refractivity | 117.04220000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3462 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 420.19684122800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 420.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H29ClN2O.
