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Molecule
Basic Blue 16
CAS: 4569-88-4 · C30H24ClN5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4569-88-4
- Molecular Formula
- C30H24ClN5O
- Molecular Mass
- 506.01 g/mol
Identifiers
CAS Registry Number
4569-88-4
SMILES
Cc1cc2nc3cc(C)c(N=Nc4c([O-])ccc5ccccc45)cc3[n+](-c3ccccc3)c2cc1N.Cl
InChI Key
SCMDRBZEIUMBBQ-UHFFFAOYSA-N
InChI
InChI=1S/C30H23N5O.ClH/c1-18-14-25-27(16-23(18)31)35(21-9-4-3-5-10-21)28-17-24(19(2)15-26(28)32-25)33-34-30-22-11-7-6-8-20(22)12-13-29(30)36;/h3-17H,1-2H3,(H2,31,33,36);1H
Names and Synonyms
- Basic Blue 16 Common Name
- Phenazinium, 3-amino-7-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-2,8-dimethyl-5-phenyl-, chloride (1:1) Synonym
- C.I. Basic Blue 16 Synonym
- Phenazinium, 3-amino-7-[(2-hydroxy-1-naphthalenyl)azo]-2,8-dimethyl-5-phenyl-, chloride Synonym
- Janus Blue Synonym
- 3-Amino-7-[(2-hydroxy-1-naphthyl)azo]-2,8-dimethyl-5-phenylphenazinium chloride Synonym
- C.I. 12210 Synonym
- Indazol Blue R Synonym
- Indoine Blue R Synonym
- Indoine Blue 3B Synonym
- 3-Amino-2,8-dimethyl-7-(2-hydroxy-1-naphthylazo)-5-phenylphenazinium chloride Synonym
- Indoine Blue Synonym
- Basic Blue 16 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.01 g/mol | CAS Common Chemistry |
| 506.0090000000002 g/mol | RDKit | |
| 506.009 g/mol | RDKit | |
| 506.006 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].OC=1C=CC=2C=CC=CC2C1N=NC3=CC4=C(N=C5C=C(C(N)=CC5=[N+]4C=6C=CC=CC6)C)C=C3C | CAS Common Chemistry |
| InChI | InChI=1S/C30H23N5O.ClH/c1-18-14-25-27(16-23(18)31)35(21-9-4-3-5-10-21)28-17-24(19(2)15-26(28)32-25)33-34-30-22-11-7-6-8-20(22)12-13-29(30)36;/h3-17H,1-2H3,(H2,31,33,36);1H | CAS Common Chemistry |
| InChI Key | InChIKey=SCMDRBZEIUMBBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Basic Blue 16 | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 90.57 Ų | RDKit |
| 84.33 Ų | chempirical lib | |
| LogP | 6.927740000000005 | RDKit |
| 6.9277 | RDKit | |
| Molar Refractivity | 149.48539999999977 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 505.16693806800004 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 = 506.01 g/mol. Edit any field — others recompute live.
