CAS 3244-88-0|ACID FUCHSIN SODIUM SALT|disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate|dipotassium 2-amino-5-[(4-amino...

General Information

Structure

Molecular Formula

C₂₀H₁₇N₃Na₂O₉S₃

Molecular Mass

585.53822

Exact Mass

584.9922307

Charge

InChI

InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;;/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2

InChIKey

RZUBARUFLYGOGC-UHFFFAOYSA-L

Canonic Smiles

Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C/1\C=CC(=N)C(=C1)S(=O)(=O)O)/c1ccc(c(c1)S(=O)(=O)[O-])N.[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C/1\C=CC(=N)C(=C1)S(=O)(=O)O)/c1ccc(N)c(c1)S(=O)(=O)[O-]

Calculated Properties

JChem

Acid pKa

-4.217033

H Acceptors

H Donor

LogD (pH = 5.5)

-5.5019026

LogD (pH = 7.4)

-6.113243

Log P

-1.2098175

Molar Refractivity

150.6059

Polarizability

50.02382

Polar Surface Area

244.66

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

ACID FUCHSIN SODIUM SALTAcid Violet 19ACID RUBINC.I. 42685酸性品红钠盐Acid Fuchsin sodium salt

IUPAC name

disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)[(1E)-4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene]methyl]-3-methylbenzene-1-sulfonate

IUPAC Traditional name

dipotassium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)[(1E)-4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene]methyl]-3-methylbenzenesulfonate

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

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