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Molecule
(-)-Nicotine Hydrogen (+)-Tartrate
CAS: 65-31-6 · C14H20N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65-31-6
- Molecular Formula
- C14H20N2O6
- Molecular Mass
- 312.32 g/mol
Identifiers
CAS Registry Number
65-31-6
SMILES
CN1CCC[C@H]1c1cccnc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
QLDPCHZQQIASHX-LDGFUSNJSA-N
InChI
InChI=1S/C10H14N2.C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-;1-,2-/m01/s1
Names and Synonyms
- (-)-Nicotine Hydrogen (+)-Tartrate Synonym
- Pyridine, 3-[(2S)-1-methyl-2-pyrrolidinyl]-, (2R,3R)-2,3-dihydroxybutanedioate (1:2) Synonym
- Nicotine, tartrate (1:2) Synonym
- Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (S)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:2) Synonym
- Nicotine acid tartrate Synonym
- Nicotine bitartrate Synonym
- Nicotine hydrogen tartrate Synonym
- Nicotine tartrate Synonym
- (-)-Nicotine hydrogen (+)-tartrate Synonym
- Nicotine hydrogen (+)-tartrate Synonym
- S-(-)-Nicotine hydrogen-(+)-tartrate Synonym
- NSC 97238 Synonym
- (-)-Nicotine ditartrate Synonym
- NP002 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.32 g/mol | CAS Common Chemistry |
| 312.32200000000006 g/mol | RDKit | |
| 312.322 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.N=1C=CC=C(C1)C2N(C)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2.C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-;1-,2-/m01/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QLDPCHZQQIASHX-LDGFUSNJSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | (-)-Nicotine hydrogen (+)-tartrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.19 Ų | RDKit |
| 130.43 Ų | chempirical lib | |
| LogP | -0.2742999999999998 | RDKit |
| -0.2743 | RDKit | |
| Molar Refractivity | 76.12720000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 312.13213635999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 312.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N2O6.
