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Chromate(3-), Bis[3-(Hydroxy-Κo)-4-[2-[2-(Hydroxy-Κo)-1-Naphthalenyl]Diazenyl-Κn1]-1-Naphthalenesulfonato(3-)]-, Sodium Hydrogen (1:2:1)
CAS: 12392-64-2 | C40H23CrN4Na2O10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12392-64-2
Molecular Formula:
C40H23CrN4Na2O10S2
Molecular Mass:
881.75 g/mol
Names and Synonyms:
Chromate(3-), Bis[3-(Hydroxy-Κo)-4-[2-[2-(Hydroxy-Κo)-1-Naphthalenyl]Diazenyl-Κn1]-1-Naphthalenesulfonato(3-)]-, Sodium Hydrogen (1:2:1)
Chromate(3-), bis[3-(hydroxy-κO)-4-[2-[2-(hydroxy-κO)-1-naphthalenyl]diazenyl-κN1]-1-naphthalenesulfonato(3-)]-, sodium hydrogen (1:2:1)
Chromate(3-), bis[3-hydroxy-4-[(2-hydroxy-1-naphthalenyl)azo]-1-naphthalenesulfonato(3-)]-, disodium hydrogen
1-Naphthalenesulfonic acid, 3-hydroxy-4-[(2-hydroxy-1-naphthalenyl)azo]-, chromium complex
C.I. 15707
C.I. Acid Blue 193
C.I. Acid Blue 161
C.I. 15706
Aizen Opal Blue BH
Chromacyl Blue R
Chrome Intra Blue 2R
Efdolan Blue BN
Erganil Blue BC
Palatine Fast Blue BN
Pharmalan Navy Blue B
Pilate Fast Blue BN
Tertroxane Blue B
Yamada Neo Fast Blue B
Acid Blue 161
Rylan Blue TR
Luganil Blue MRB
Gryfalan Navy Blue RL
Acidol Dark Blue M-TR
Orbolan Marine Blue S-RL
Gryfalan Garnet RL
Neutrilan Navy M-BR
Lanyl Navy Blue TW
Bemaplex Marine Blue C-RD
Lanasyn Blue S-DNL
Lanasyn Navy S-DNL
Dermacid Blue MTR
Koroset Blue R
Pacid Navy Blue RL
Acid Dark Blue MS
Stelane Navy Blue 2SB
Eurolana Blue SB
Ratna Acid Blue MTR
Dinalan Dark Blue MTR
Triamet Blue 2R
Lederos S 2 Blue G
Triasolan Blue DR
Cololan Navy Blue RL
Rylan Blue T 2R
Desher Blue G
Navidol Dark Blue MTR
Coriamine Fast Navy Blue S-RL
Anadurm Blue S-R
Cromoxyl Blue WB
Vopsider Dark Blue MMTR
Dyalan Blue S-R
Acid Blue RTN
Airedale Fast Blue
Navitan Dark Blue MTR
Vicoacid Navy Blue RL
Solcorom Dark Blue PMTR
Rathidol Dark Blue M-TR
Borulan Navy Blue RL
Acid Blue MTR
Acid Blue D-JR
Magra Dark Blue MTR
Colorosacid Blue 193
Acid Dark Blue MTR
Kemacid Dark Blue MTR
Roven S 2 Blue G
Dycosacid Complex Blue BN
Irgalan Blue 2R
Acid Blue 193
Neutrilan Navy M-BRX
Lanasyn Navy M-DNL
Neutrilan Blue M-BR
Navy M-BRX
Identifiers:
SMILES:
O=S(=O)(O)c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12.O=S(=O)([O-])c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12.[Cr+3].[Na+].[Na+]
InChI:
InChI=1S/2C20H14N2O5S.Cr.2Na/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;;;/h2*1-11,23-24H,(H,25,26,27);;;/q;;+3;2*+1/p-5
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 | 881.75 g/mol | CAS Common Chemistry |
| 881.752 g/mol | RDKit | |
| 881.005605996 g/mol | RDKit | |
| Canonical SMILES | [H+].[Na+].O=S(=O)([O-])C=1C=C2[O-][Cr+3]345([O-]C=6C=CC=7C=CC=CC7C6N=[N]3C2=C8C=CC=CC81)[O-]C=9C=CC=%10C=CC=CC%10C9N=[N]5C=%11C([O-]4)=CC(=C%12C=CC=CC%12%11)S(=O)(=O)[O-] | CAS Common Chemistry |
| InChI | InChI=1S/2C20H14N2O5S.Cr.2Na/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;;;/h2*1-11,23-24H,(H,25,26,27);;;/q;;+3;2*+1/p-5 | CAS Common Chemistry |
| InChI Key | InChIKey=LCZPIYCNOWJWPQ-UHFFFAOYSA-I | CAS Common Chemistry |
| Name | Chromate(3-), bis[3-(hydroxy-κO)-4-[2-[2-(hydroxy-κO)-1-naphthalenyl]diazenyl-κN1]-1-naphthalenesulfonato(3-)]-, sodium hydrogen (1:2:1) | CAS Common Chemistry |
| Heavy Atom Count | 59 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 253.25 Ų | RDKit |
| LogP | 1.2674999999999996 | RDKit |
| Molar Refractivity | 199.7057999999997 | RDKit |
