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Acid Violet 49

CAS: 1694-09-3 | C39H41N3NaO6S2

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 1694-09-3
Molecular Formula: C39H41N3NaO6S2
Molecular Weight: 734.8960000000004 g/mol

Names and Synonyms:

Acid Violet 49
Ratna Acid Violet 5BND
Cogilor Violet 411.12
Dycosacid Violet 5B
Everacid Violet 4BR
Acid Milling Violet 4BS
Ichoacid Violet M
Indacid Violet S 4BN
Ravi Acid Violet 4B
Triacid Violet 4BN
FD&C Violet No. 1
Old Japan Violet 1
Old Japan Purple 1
Water Violet 1
Orbacid Violet S 4B
Orient Water Violet 1
Serva Violet 49
Atlantic Acid Violet 4BNS
Acid Violet 4BNP
Pergacid Violet 2B
Acid Violet 5BN
Food Violet 2
Acid Violet 49
Violet No. 1
Benzyl Violet 4B
Acid Violet
Acid Violet S
Wool Violet 5BN
Wool Violet 4BN
A.F. Violet No. 1
11386 Violet
Violet 6B
Tertracid Brilliant Violet 6B
Kiton Violet 4BNS
Hidacid Wool Violet 5B
FD and C Violet No. 1
FD and C Violet 1
Fast Acid Violet 5BN
Coomassie Violet
C.I. Food Violet 2
Benzyl Violet 3B
Benzyl Violet
D And C Violet No. 1
Aizen Acid Violet 5BH
Acilan Violet S 4BN
Acid Violet 6B
Acid Fast Violet 5BN
C.I. 42640
Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt
Acid Violet 5B
Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, sodium salt
C.I. Acid Violet 49, sodium salt
C.I. Acid Violet 49
Acid Violet 23184
Pacid Violet 4BS
Kenanthrol Violet 4BNS
Dinacid Violet 4B
Borunil Violet A-6B
Lowalan Violet 49
Monacid Violet 4BS
Libacid Violet L4BS
Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)

Identifiers:

SMILES:
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na]
InChI:
InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);

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

Physical Properties

Property Value Source
molecular_mass 734.90 g/mol Legacy Database
cas-canonical-smile [Na].O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C=C2)=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(CC5=CC=CC(=C5)S(=O)(=O)O)CC)CC None Legacy Database
cas-inchi InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48); None Legacy Database
cas-inchi-key InChIKey=WTIXYDSCBZQJIC-UHFFFAOYSA-N None Legacy Database
cas-name Acid Violet 49 None Legacy Database
LogP 6.150600000000007 RDKit

Molecular

Property Value Source
Molecular Weight 734.8960000000004 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 734.2334473120002 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 51 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 7 count RDKit
Hydrogen Bond Donors 1 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 12 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 4 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 121.05999999999999 Ų RDKit

Molar

Property Value Source
Molar Refractivity 204.16519999999952 RDKit

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