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Molecule
Crystal Violet Lactone
CAS: 1552-42-7 · C26H29N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1552-42-7
- Molecular Formula
- C26H29N3O2
- Molecular Mass
- 415.54 g/mol
Identifiers
CAS Registry Number
1552-42-7
SMILES
CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
InChI Key
IPAJDLMMTVZVPP-UHFFFAOYSA-N
InChI
InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
Names and Synonyms
- Crystal Violet Lactone Synonym
- 1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]- Synonym
- Phthalide, 6-(dimethylamino)-3,3-bis[p-(dimethylamino)phenyl]- Synonym
- 6-(Dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1(3H)-isobenzofuranone Synonym
- Crystal Violet lactone Synonym
- 3,3-Bis[p-(dimethylamino)phenyl]-6-(dimethylamino)phthalide Synonym
- 3,3-Bis[4-(dimethylamino)phenyl]-6-(dimethylamino)phthalide Synonym
- 3,3-Bis[4-(dimethylamino)phenyl]-6-(dimethylamino)-1,3-dihydroisobenzofuran-1-one Synonym
- Copikem I Synonym
- Pergascript Blue I 2R Synonym
- CVL Synonym
- Color Former CVL Synonym
- NSC 32991 Synonym
- NSC 3562 Synonym
- Copikem 1 Blue Synonym
- 6-Dimethylamino-3,3-bis(4-dimethylaminophenyl)-3H-isobenzofuran-1-one Synonym
- CVL-K Synonym
- Chameleon Blue 3 Synonym
- LCV-L Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.54 g/mol | CAS Common Chemistry |
| 415.53700000000015 g/mol | RDKit | |
| 415.537 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C14)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPAJDLMMTVZVPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-179 °C | CAS Common Chemistry |
| Name | Crystal Violet lactone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 36.02 Ų | RDKit |
| 35.33 Ų | chempirical lib | |
| LogP | 4.346900000000004 | RDKit |
| 4.3469 | RDKit | |
| 4.24 | chempirical lib | |
| Molar Refractivity | 127.60450000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2692 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 415.22597716800004 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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| 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 = 415.54 g/mol. Edit any field — others recompute live.
