Bis[benzyl-tert-butyl[2-(3,5-dihydroxyphenyl)-2-oxoethyl]ammonium]sulfate

CAS

94109-62-3

Catalog Number

ACM94109623

Category

Other Products

Molecular Weight

724.860120 [g/mol]

Molecular Formula

C38H48N2O10S

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 302-502-8, Bis(benzyl-tert-butyl(2-(3,5-dihydroxyphenyl)-2-oxoethyl)ammonium)sulphate, 94109-62-3

IUPAC Name

1-(3,5-dihydroxyphenyl)-4,4-dimethyl-3-(pyridin-1-ium-1-ylmethyl)pentan-1-one sulfate

InChI Key

HYIOMGRERATYFC-UHFFFAOYSA-N

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula of the compound is C38H48N2O10S.

What is the synonym of the compound?

The synonym of the compound is "Bis[benzyl-tert-butyl[2-(3,5-dihydroxyphenyl)-2-oxoethyl]ammonium]sulfate."

What is the molecular weight of the compound?

The molecular weight of the compound is 724.9 g/mol.

What is the parent compound of the compound?

The parent compound of the compound is CID 57356512 (8Q2Z7Akb6H).

What are the component compounds of the compound?

The component compounds of the compound are Sulfuric Acid (CID 1118) and CID 57356512 (8Q2Z7Akb6H).

When was the compound created and modified?

The compound was created on July 12, 2012, and last modified on December 30, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is benzyl-tert-butyl-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]azanium;sulfate.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/2C19H23NO3.H2O4S/c2*1-19(2,3)20(12-14-7-5-4-6-8-14)13-18(23)15-9-16(21)11-17(22)10-15;1-5(2,3)4/h2*4-11,21-22H,12-13H2,1-3H3;(H2,1,2,3,4).

What is the InChIKey of the compound?

The InChIKey of the compound is ONKMOYRCSWGGBN-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CC(C)(C)[NH+](CC1=CC=CC=C1)CC(=O)C2=CC(=CC(=C2)O)O.CC(C)(C)[NH+](CC1=CC=CC=C1)CC(=O)C2=CC(=CC(=C2)O)O.[O-]S(=O)(=O)[O-].

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