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Basic Blue 16
CAS: 4569-88-4 | C30H24ClN5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4569-88-4
Molecular Formula:
C30H24ClN5O
Molecular Mass:
506.01 g/mol
Names and Synonyms:
Basic Blue 16
Phenazinium, 3-amino-7-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-2,8-dimethyl-5-phenyl-, chloride (1:1)
C.I. Basic Blue 16
Phenazinium, 3-amino-7-[(2-hydroxy-1-naphthalenyl)azo]-2,8-dimethyl-5-phenyl-, chloride
Janus Blue
3-Amino-7-[(2-hydroxy-1-naphthyl)azo]-2,8-dimethyl-5-phenylphenazinium chloride
C.I. 12210
Indazol Blue R
Indoine Blue R
Indoine Blue 3B
3-Amino-2,8-dimethyl-7-(2-hydroxy-1-naphthylazo)-5-phenylphenazinium chloride
Indoine Blue
Basic Blue 16
Identifiers:
SMILES:
Cc1cc2nc3cc(C)c(N=Nc4c([O-])ccc5ccccc45)cc3[n+](-c3ccccc3)c2cc1N.Cl
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.01 g/mol | CAS Common Chemistry |
| 506.0090000000002 g/mol | RDKit | |
| 505.16693806800004 g/mol | RDKit | |
| 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 |
| LogP | 6.927740000000005 | RDKit |
| Molar Refractivity | 149.48539999999977 | RDKit |
