Back to Search
Molecule
Nicotine Sulfate
CAS: 65-30-5 · C10H16N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65-30-5
- Molecular Formula
- C10H16N2O4S
- Molecular Mass
- 260.32 g/mol
Identifiers
CAS Registry Number
65-30-5
SMILES
CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O
InChI Key
YHRJAJWWHFGBMV-PPHPATTJSA-N
InChI
InChI=1S/C10H14N2.H2O4S/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t10-;/m0./s1
Names and Synonyms
- Nicotine Sulfate Synonym
- Pyridine, 3-[(2S)-1-methyl-2-pyrrolidinyl]-, sulfate (2:1) Synonym
- Nicotine, sulfate (2:1) Synonym
- Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (S)-, sulfate (2:1) Synonym
- Nicotine sulfate Synonym
- Black Leaf 40 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.32 g/mol | CAS Common Chemistry |
| 260.315 g/mol | RDKit | |
| 260.308 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.15 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(O)O.N=1C=CC=C(C1)C2N(C)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2.H2O4S/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YHRJAJWWHFGBMV-PPHPATTJSA-N | CAS Common Chemistry |
| Name | Nicotine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.73 Ų | RDKit |
| LogP | 1.1955 | RDKit |
| Molar Refractivity | 63.01940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 260.083077992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 260.32 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
