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Molecule
Stains-All
CAS: 7423-31-6 · C30H27BrN2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7423-31-6
- Molecular Formula
- C30H27BrN2S2
- Molecular Mass
- 559.60 g/mol
Identifiers
CAS Registry Number
7423-31-6
SMILES
CCN1C(=CC(C)=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.[Br-]
InChI Key
MPBRYMWMMKKRGC-UHFFFAOYSA-M
InChI
InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Stains-All Synonym
- Naphtho[1,2-d]thiazolium, 1-ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-2-methyl-1-propen-1-yl]-, bromide (1:1) Synonym
- Naphtho[1,2-d]thiazolium, 1-ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazolin-2-ylidene)-2-methylpropenyl]-, bromide Synonym
- Naphtho[1,2-d]thiazolium, 1-ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-2-methyl-1-propenyl]-, bromide Synonym
- 1-Ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazolin-2-ylidene)-2-methylpropenyl]naphtho[1,2-d]thiazolium bromide Synonym
- 4,5,4′,5′-Dibenzothiacarbocyanine bromide, 3,3′-diethyl-9-methyl- Synonym
- 3,3′-Diethyl-9-methyl-4,5,4′,5′-dibenzothiacarbocyanine bromide Synonym
- Stains-all Synonym
- Carbocyanin DBTC Synonym
- DBTC Synonym
- 4,5,4′,5′-Dibenzo-3,3′-diethyl-9-methylthiacarbocyanine bromide Synonym
- 3,3′-Diethyl-9-methyl-4,5,4′,5′-naphthothiacarbocyanine bromide Synonym
- 1-Ethyl-2-(3-(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl)naphtho[1,2-d]thiazol-1-ium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 559.60 g/mol | CAS Common Chemistry |
| 559.5980000000002 g/mol | RDKit | |
| 559.598 g/mol | RDKit | |
| 563.37 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Stains-all | CAS Common Chemistry |
| Canonical SMILES | [Br-].S1C=2C=CC=3C=CC=CC3C2N(C1=CC(=CC=4SC5=CC=C6C=CC=CC6=C5[N+]4CC)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MPBRYMWMMKKRGC-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 236-238 °C | CAS Common Chemistry |
| Name | Stains-all | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 7.12 Ų | RDKit |
| LogP | 5.396000000000006 | RDKit |
| 5.396 | RDKit | |
| Molar Refractivity | 149.75899999999976 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 558.079902964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 559.60 g/mol. Edit any field — others recompute live.
