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3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-5-(2-Hydroxyethyl)-4-Methylthiazolium
CAS: 70-16-6 | C12H17N4OS+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70-16-6
Molecular Formula:
C12H17N4OS+
Molecular Mass:
265.36 g/mol
Names and Synonyms:
3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-5-(2-Hydroxyethyl)-4-Methylthiazolium
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium
Thiamine ion
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
Identifiers:
SMILES:
Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1
InChI:
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
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 |
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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 | 265.36 g/mol | CAS Common Chemistry |
| 265.36199999999997 g/mol | RDKit | |
| 265.11175858409 g/mol | RDKit | |
| Canonical SMILES | OCCC=1SC=[N+](C1C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.64 Ų | RDKit |
| LogP | 0.4381099999999997 | RDKit |
| Molar Refractivity | 68.32220000000002 | RDKit |
