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Calcomine Blue 2B

CAS: 2602-46-2 | C32H24N6Na4O14S4

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 2602-46-2
Molecular Formula: C32H24N6Na4O14S4
Molecular Weight: 936.8000000000003 g/mol

Names and Synonyms:

Calcomine Blue 2B
Direct Blue 6
2,7-Naphthalenedisulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(2,1-diazenediyl)]bis[5-amino-4-hydroxy-, sodium salt (1:4)
C.I. Direct Blue 6
C.I. Direct Blue 6, tetrasodium salt
2,7-Naphthalenedisulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(azo)]bis[5-amino-4-hydroxy-, tetrasodium salt
1-Naphthol-3,6-disulfonic acid, 2,2′-(4,4′-biphenylylenebisazo)bis[8-amino-, tetrasodium salt
Blue 2B
C.I. 22610
Airedale Blue 2BD
Aizen Direct Blue 2BH
Amanil Blue 2BX
Atlantic Blue 2B
Atul Direct Blue 2B
Azocard Blue 2B
Azomine Blue 2B
Belamine Blue 2B
Bencidal Blue 2B
Benzanil Blue 2B
Benzo Blue BBA-CF
Benzo Blue BBN-CF
Benzo Blue GS
Blue 2B salt
Brasilamina Blue 2B
Chloramine Blue 2B
Chlorazol Blue B
Chlorazol Blue BP
Chrome Leather Blue 2B
Cresotine Blue 2B
Diacotton Blue BB
Diamine Blue 2B
Diamine Blue BB
Diaphtamine Blue BB
Diazine Blue 2B
Diazol Blue 2B
Diphenyl Blue M 2B
Diphenyl Blue 2B
Diphenyl Blue KF
Direct Blue A
Direct Blue M 2B
Direct Blue 2B
Direct Blue GS
Enianil Blue 2BN
Fenamin Blue 2B
Fixanol Blue 2B
Hispamin Blue 2B
Indigo Blue 2B
Kayaku Direct Blue BB
Mitsui Direct Blue 2BN
Naphtamine Blue 2B
Nippon Blue BB
Paramine Blue 2B
Phenamine Blue BB
Pheno Blue 2B
Pontamine Blue BB
Tertrodirect Blue 2B
Vondacel Blue 2B
Niagara Blue 2B
Direct Blue K
Direct Blue BB
Direct Blue 6
Benzo Blue 2B
Direct Sky Blue K
Diamine Blue
Direct Blue 2BA

Identifiers:

SMILES:
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12.[Na].[Na].[Na].[Na]
InChI:
InChI=1S/C32H24N6O14S4.4Na/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40;;;;/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;

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.

External Resources

All Properties

Comprehensive physical and chemical properties

Rotatable

Property Value Source
Rotatable Bonds 9 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 6 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 359.4200000000001 Ų RDKit

Physical Properties

Property Value Source
LogP 4.530000000000003 RDKit
molecular_mass 936.80 g/mol Legacy Database
cas-canonical-smile [Na].O=S(=O)(O)C1=CC(N)=C2C(O)=C(N=NC=3C=CC(=CC3)C4=CC=C(N=NC5=C(O)C6=C(N)C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)C=C4)C(=CC2=C1)S(=O)(=O)O None Legacy Database
cas-inchi InChI=1S/C32H24N6O14S4.4Na/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40;;;;/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;; None Legacy Database
cas-inchi-key InChIKey=UKVHXSMZSGUHFZ-UHFFFAOYSA-N None Legacy Database
cas-name Direct Blue 6 None Legacy Database

Molar

Property Value Source
Molar Refractivity 222.5547999999999 RDKit

Molecular

Property Value Source
Molecular Weight 936.8000000000003 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 935.9824105680003 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 60 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 16 count RDKit
Hydrogen Bond Donors 8 count RDKit

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