Sodium ((4-((4-amino-m-tolyl)(4-(phenylimino)cyclohexa-2,5-dien-1-ylidene)methyl)phenyl)amino)benzenesulphonate

C₃₂H₂₆N₃NaO₃SCAS 62152-67-4555.63 g/mol

Open in Covalent MOL file

Alkene Imine Primary amine Secondary amine Sulfonic acid

Properties

Molecular formula: C₃₂H₂₆N₃NaO₃S
Molar mass: 555.63 g/mol
Exact mass: 555.1593 Da
logP: 3.93Crippen estimate
Polar surface area: 107.6 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

62152-67-4

SMILES

CC1=C(C=CC(=C1)C(=C2C=CC(=NC3=CC=CC=C3S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)NC5=CC=CC=C5)N.[Na+]

InChIKey

PNDOLKLHAXMWLU-UHFFFAOYSA-M

InChI

InChI=1S/C32H27N3O3S.Na/c1-22-21-25(15-20-29(22)33)32(23-11-16-27(17-12-23)34-26-7-3-2-4-8-26)24-13-18-28(19-14-24)35-30-9-5-6-10-31(30)39(36,37)38;/h2-21,34H,33H2,1H3,(H,36,37,38);/q;+1/p-1

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Names and synonyms

3 names

Benzenesulfonic acid, [[4-[(4-amino-3-methylphenyl)[4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]-, monosodium salt
C.I. Acid blue 110
Alkali blue 4B

Work with Sodium ((4-((4-amino-m-tolyl)(4-(phenylimino)cyclohexa-2,5-dien-1-ylidene)methyl)phenyl)amino)benzenesulphonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

C.I. Acid blue 2228631-66-554 % similar Pigment blue 611324-76-147 % similar Acid fuchsin3244-88-040 % similar Fuchsine632-99-538 % similar Methyl blue28983-56-438 % similar Metanil yellow587-98-436 % similar Sodium diphenylamine-4-sulfonate6152-67-635 % similar Acid orange 5554-73-434 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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