Alizarin complexone | SBID = 1282 | Compound |
Structure
Molecular Properties
| Interactions: | 15 | ||
| PubChem TPSA/Å2: | 152.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -0.5 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 4.0 | ||
| Number of H-Bond Acceptors: | 9.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 279.8 | ||
| Sum Formula: | C19H15NO8 | ||
| M / g/mol: | 385.3 | ||
| Complexity: | 648.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: aromatic, typical guest, dye
- Name: Alizarin complexone
- Preferred Abbreviation: Alizarin complexone
- IUPAC Name: 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid
- CAS: 3952-78-1
- CID: 65132
- InChiKey: PWIGYBONXWGOQE-UHFFFAOYSA-N
- InChi: InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)
- CanoSmiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)O
- IsoSmiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)O
