Xylenol orange sodium salt

C₃₁H₃₁N₂NaO₁₃SCAS 63721-83-5694.64 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ketone Phenol Sulfonic acid Tertiary amine

Properties

Molecular formula: C₃₁H₃₁N₂NaO₁₃S
Molar mass: 694.64 g/mol
Exact mass: 694.1445 Da
logP: -2.68Crippen estimate
Polar surface area: 250.2 Å²
H-bond donors / acceptors: 5 / 11
Rotatable bonds: 15
Double bonds: EE/Z, in SMILES order

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

63721-83-5

SMILES

CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)[O-])/C(=C\2/C=C(C(=O)C(=C2)CN(CC(=O)O)CC(=O)O)C)/C3=CC=CC=C3S(=O)(=O)O.[Na+]

InChIKey

VFKMJZUEFSTCGQ-PXNGTKLSSA-M

InChI

InChI=1S/C31H32N2O13S.Na/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41;/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46);/q;+1/p-1/b29-20+;

Weigh it out

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Names and synonyms

1 names

Sodium 2-[[5-[(E)-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetate

Work with Xylenol orange sodium salt

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

Xylenol orange tetrasodium salt3618-43-745 % similar Xylenol orange1611-35-440 % similar Chrome azurol S1667-99-838 % similar o-Cresolphthalein complexone2411-89-438 % similar Xylene cyanol2650-17-136 % similar Alizarin complexone3952-78-135 % similar Methylthymol blue1945-77-334 % similar Disodium nitrilotriacetate15467-20-632 % similar

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

Elsewhere

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