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Green S

CAS: 3087-16-9 | C27H26N2NaO7S2

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 3087-16-9
Molecular Formula: C27H26N2NaO7S2
Molecular Weight: 577.6360000000002 g/mol

Names and Synonyms:

Green S
Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, inner salt, sodium salt (1:1)
C.I. Acid Green 50
Lissamine Green BN
C.I. Acid Green 50, monosodium salt
Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, hydroxide, inner salt, monosodium salt
Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, inner salt, monosodium salt
12078 Green
C.I. 44090
Acidal Wool Green BS
Acid Brilliant Green BS
Acid Leather Green S
Acilan Green BS
Amacid Wool Green S
Bucacid Wool Green
Calcocid Green S
Calcocid Green SB
C.I. Food Green 4
Edicol Supra Green B
Erio Green S
Green S
Hexacol Green S
Hidacid Wool Green
Kiton Green S
Naphthazine Green S
Pharmacid Green S
Sumitomo Wool Green S
Unitertracid Green BS
Vondacid Green S
Water Green SX
Wool Green BS
Wool Green BSNA
Wool Green MS
Wool Green SG
Edicol Supra Green BS
Wool Green S
Lissamine Green B
Wool Green SF
Ariavit Green S
Brilliant Acid Green BS
Green H 002
Acid Green 50
Water Green 176558
Acid Green BS
Eurocert Green S 312524
Dycosacid Green BS
Acid Green RS
E 142
Green S 44090
H 002

Identifiers:

SMILES:
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)C2=C3C=CC(=S(=O)([O-])O)C=C3C=C(S(=O)(=O)O)C2=O)cc1.[Na]
InChI:
InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);

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

Molecular

Property Value Source
Molecular Weight 577.6360000000002 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 577.1079124519999 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 39 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 6 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 4 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 138.05 Ų RDKit

Physical Properties

Property Value Source
LogP 2.1719 RDKit
molecular_mass 577.64 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Green_S None Legacy Database
cas-canonical-smile [Na].O=S(=O)([O-])C=1C=C2C=C(C=CC2=C(C1O)C(C3=CC=C(C=C3)N(C)C)=C4C=CC(C=C4)=[N+](C)C)S(=O)(=O)O None Legacy Database
cas-inchi InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36); None Legacy Database
cas-inchi-key InChIKey=WCPVWGORDJAZNB-UHFFFAOYSA-N None Legacy Database
cas-name C.I. Acid Green 50 None Legacy Database
wikipedia-name Green S None Legacy Database

Molar

Property Value Source
Molar Refractivity 154.28159999999977 RDKit

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