Basic information
- CAS
4680-78-8- Standard SMILES
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1- InChIKey
SRRJCDUOSQWHGS-UHFFFAOYSA-O- Molecular formula
- C37H37N2O6S2+
- Average molar mass
- 669.8 g/mol
- Monoisotopic mass
- 669.20930425
Overview
Guinee green B(1+) is an iminium ion that is the free acid form of Guinee green B. It is a conjugate acid of a Guinee green B(1-).
Names & identifiers
- Preferred name
- Guinea Green
- IUPAC
- ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
- English name
- Acid green 3
- Molecular formula
- C37H37N2NaO6S2
- Molecular weight
- 692.82
Names & synonyms
Guinea GreenGuinee green B(1+)WLN: L6Y DYJ AUYR&R DN2&1R CSWQ&& DUK2&1R CSWQ &Q &-NA-Ammonium,5-cyclohexadien-1-ylidene](m-sulfobenzyl)-, hydroxide, inner salt, sodium saltBenzenemethanaminium,5-cyclohexadien-1-ylidene]-3-sulfo-, hydroxide, inner salt, sodium saltSCHEMBL14400269CHEBI:90114DTXSID50859883NSC5016NSC8684Q27162325(1Z,4Z)-N-Ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium
Show more names
CI 42085MIDORI402Green GBfdcgreen1Aci Gree 3foodgreen1acidgreensafgreenno1
N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 47
- Formal charge
- 1
- Complexity
- 1,280
Experimental & physicochemical properties
Collision Cross Section261.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3020671]
Physicochemical properties
- Melting point
- 255 °C · 255 °C (dec.) (lit.)
- Water Solubility
- Soluble in water
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- solid
- Colour Index
- 42085 · 42085
- color
- Red to Dark blue to Black
- λmax
- 618 nm · 618 nm
- Merck
- 14 · 14,4575
- Henry's Law Constant
- 2 · 2.0×1023 mol/(m3Pa) at 25℃, HSDB (2015)
- Stability
- Hygroscopic
- InChIKey
- XKTMIJODWOEBKO-UHFFFAOYSA-M
- SMILES
- [Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c2ccc(cc2)\C(c3ccccc3)=C4\C=CC(\C=C4)=[N+](/CC)Cc5cccc(c5)S([O-])(=O)=O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BQ4375000
- hs_code
- 3204.12.5090
- Toxicity
- LD50 orally in rats: >2 g/kg (Lu, Lavalle)
- Storage Class
- 13 - Non Combustible Solids
- Hazardous Substances Data
- 4680-78-8(Hazardous Substances Data)
Chemistry & industry
Applications
UsesGuinea Green B has been used as a pharmacophore compound to study its inhibitory action on papillomavirus type 16 E6 protein.
UsesLimited use as a dye for silk and wool fabrics; as biological stain.
General DescriptionA dull dark green powder. Used as a dye for silk or wool and biological stains.
Preparation methods
PreparationBenzaldehyde (1 Moore) and 3-(Ethyl(phenyl)amino)methyl)benzenesulfonic acid (2 Moore) condensation, will product oxidation, and then translate into sodium salt.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南闰霖化工有限公司
Related reactions
0 records
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Compound notes
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