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Quinoxalino[2,3-B]Phenazine-2,9-Disulfonic Acid, 5,12-Dihydro-, Sodium Salt (1:2)
CAS: 3863-80-7 | C18H12N4Na2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3863-80-7
Molecular Formula:
C18H12N4Na2O6S2
Molecular Mass:
490.43 g/mol
Names and Synonyms:
Quinoxalino[2,3-B]Phenazine-2,9-Disulfonic Acid, 5,12-Dihydro-, Sodium Salt (1:2)
Quinoxalino[2,3-b]phenazine-2,9-disulfonic acid, 5,12-dihydro-, sodium salt (1:2)
Quinoxalino[2,3-b]phenazine-2,9-disulfonic acid, 5,12-dihydro-, disodium salt
Jing Ming
Phacolysine
Quinax
Phacolin
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2c(c1)N=c1cc3c(cc1N2)=Nc1cc(S(=O)(=O)O)ccc1N3.[Na].[Na]
InChI:
InChI=1S/C18H12N4O6S2.2Na/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16;;/h1-8,19-20H,(H,23,24,25)(H,26,27,28);;
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 | 490.43 g/mol | CAS Common Chemistry |
| 490.4300000000001 g/mol | RDKit | |
| 489.99936466400004 g/mol | RDKit | |
| 492.432 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C2NC3=CC4=NC5=CC(=CC=C5NC4=CC3=NC2=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C18H12N4O6S2.2Na/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16;;/h1-8,19-20H,(H,23,24,25)(H,26,27,28);; | CAS Common Chemistry |
| InChI Key | InChIKey=VEWTWCXUHBUOJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Quinoxalino[2,3-b]phenazine-2,9-disulfonic acid, 5,12-dihydro-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 10 | chempirical lib | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| 4 | chempirical lib | |
| Topological Polar Surface Area | 157.51999999999998 Ų | RDKit |
| 157.52 Ų | RDKit | |
| 221.52 Ų | chempirical lib | |
| LogP | 1.4349999999999998 | RDKit |
| 1.435 | RDKit | |
| 0.86 | chempirical lib | |
| Molar Refractivity | 118.66060000000002 | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
