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Acid Violet 17

CAS: 4129-84-4 | C41H45N3NaO6S2

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 4129-84-4
Molecular Formula: C41H45N3NaO6S2
Molecular Weight: 762.9500000000004 g/mol

Names and Synonyms:

Acid Violet 17
Duasyn Acid Violet 4BN-IN
Coomassie Violet R 200
Kemacid Violet 4BS
Kenanthrol Violet 2B
Dycosacid Violet 4BNS
Anadurm Violet M 2B
Triacor Violet S 4B
Colocid Violet 5BN
Violet S 4B
Special Violet S 4B-F
Ravi Acid Violet 4BN
Simacid Acid Violet
Water Violet 178839
Acid Violet 4BN
Milling Brilliant Violet 2BR
Indacid Violet 4BS
Vicoacid Violet BN
Triacid Violet S 4B
Acid Violet SR
Colocid Violet 4BH
Dinacid Violet 4BN
Water Violet 310503
Covalene Violet S 4B
Acid Violet
Acid Violet 4BS
Libacid Violet L 4BS
NSC 71963
NSC 5019
Orient Water Violet 7
Brilliant Violet 5B
Acid Violet 4BNS
Acid Violet 4B
Acid Violet 17
Serva Violet 17
Neutral Violet
Acid Brilliant Milling Violet 4BS
Brilliant Acid Milling Violet 4BS
Food violet 1
Violet 5BN
Violet 2EMBL
Vondamol Violet S 4B
1942 Violet
Violet S 4R
Tertracid Milling Violet 4B
Sumitomo Acid Violet 5BN
Solar Violet 5BN
Solar Violet 4BN
Shimazaki Acid Violet 5BN
Pontacyl Violet S 4B
Pontacyl Violet C 4BN
Naphthalene Leather Violet R
Mitsui Acid Violet 5BN
Milling Violet S 4B
Metamine Fast Violet 4B
Merantine Violet S 4B
Leather Violet S 4B
Hispacid Violet X 4BF
Hidacid Wool Violet
Formyl Violet S 4BA
Formyl Violet S 4B
Formyl Violet
Fenazo Violet X 4B
Fast Acid Violet B
Erio Violet 6BN
Derma Violet 4BR
Coomassie Violet R
Coomassie Lake Violet R
C.I. Food Violet 1
Cetil Brilliant Violet S 4B
Calcocid Violet 4BXN
Burmese Violet 4BO
Bucacid Wool Violet
Brilliant Milling Violet S 4B
Brilliant Acid Violet 4B
Amacid Violet 3B
Airedale Violet 4BNS
ADC Acid Brilliant Milling Violet 4BS
Acid Violet ACS
Acid Violet 5BS
Acid Violet 4BO
Acid Leather Violet 3B
Acid Leather Violet 2B
Acid Leather Violet B
Acidal Brilliant Violet 6B
Acidal Brilliant Violet 2B
C.I. 42650
Benzenemethanaminium, N-[4-[[4-(diethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt
Benzenemethanaminium, N-[4-[[4-(diethylamino)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 17, sodium salt
C.I. Acid Violet 17
Benzenemethanaminium, N-[4-[[4-(diethylamino)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+](CC)CC)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na]
InChI:
InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50;/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50);

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 762.95 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(CC4=CC=CC(=C4)S(=O)(=O)O)CC)C5=CC=C(C=C5)N(CC)CC)CC None Legacy Database
cas-inchi InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50;/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50); None Legacy Database
cas-inchi-key InChIKey=MPLTZBTUVWWVEJ-UHFFFAOYSA-N None Legacy Database
cas-name Acid Violet 17 None Legacy Database
LogP 6.930800000000008 RDKit

Molecular

Property Value Source
Molecular Weight 762.9500000000004 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 762.2647474400002 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 53 count RDKit

Hydrogen

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

Rotatable

Property Value Source
Rotatable Bonds 14 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 213.39919999999947 RDKit

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