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Molecule
2-[2-Methyl-6-[2-(2,3,6,7-Tetrahydro-1H,5H-Benzo[Ij]Quinolizin-9-Yl)Ethenyl]-4H-Pyran-4-Ylidene]Propanedinitrile
CAS: 51325-95-2 · C23H21N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51325-95-2
- Molecular Formula
- C23H21N3O
- Molecular Mass
- 355.44 g/mol
Identifiers
CAS Registry Number
51325-95-2
SMILES
CC1=CC(=C(C#N)C#N)C=C(C=Cc2cc3c4c(c2)CCCN4CCC3)O1
InChI Key
ZNJRONVKWRHYBF-UHFFFAOYSA-N
InChI
InChI=1S/C23H21N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h6-7,10-13H,2-5,8-9H2,1H3
Names and Synonyms
- 2-[2-Methyl-6-[2-(2,3,6,7-Tetrahydro-1H,5H-Benzo[Ij]Quinolizin-9-Yl)Ethenyl]-4H-Pyran-4-Ylidene]Propanedinitrile Systematic Name
- Propanedinitrile, 2-[2-methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]- Synonym
- Propanedinitrile, [2-methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]- Synonym
- 1H,5H-Benzo[ij]quinolizine, propanedinitrile deriv. Synonym
- 2-[2-Methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]propanedinitrile Synonym
- DCM 2 Synonym
- DCM II Synonym
- DCM 2 (dye) Synonym
- [2-Methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]propanedinitrile Synonym
- DCJ Synonym
- DCM 684 Synonym
- 4-(Dicyanomethylene)-2-methyl-6-(julolidin-9-yl-vinyl)-4H-pyran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.44 g/mol | CAS Common Chemistry |
| 355.44100000000026 g/mol | RDKit | |
| 355.441 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=C1C=C(OC(=C1)C)C=CC=2C=C3C4=C(C2)CCCN4CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H21N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h6-7,10-13H,2-5,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNJRONVKWRHYBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[2-Methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)ethenyl]-4H-pyran-4-ylidene]propanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.05 Ų | RDKit |
| LogP | 4.560260000000004 | RDKit |
| 4.5603 | RDKit | |
| Molar Refractivity | 105.50800000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 355.168462292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 355.44 g/mol. Edit any field — others recompute live.
