1-[2-[[Beta-cyano-4-(dimethylamino)cinnamoyl]oxy]ethyl]-1-methyl-1H-imidazolium toluene-p-sulfonate

CAS

94087-16-8

Catalog Number

ACM94087168

Category

Other Products

Molecular Weight

524.631780 [g/mol]

Molecular Formula

C₁₈H₂₁N₄O₂.C₇H₇O₃S

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 301-905-6, EINECS 301-908-2, 1-(2-((beta-Cyano-4-(diethylamino)cinnamoyl)oxy)ethyl)-1-methyl-1H-imidazolium toluene-p-sulphonate, 1-(2-((beta-Cyano-4-(dimethylamino)cinnamoyl)oxy)ethyl)-1-methyl-1H-imidazolium toluene-p-sulphonate, 94087-12-4, 94087-16-8

IUPAC Name

4-methylbenzenesulfonate; 2-(1-methylimidazol-1-ium-1-yl)ethyl (Z)-3-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

InChI Key

WDUGHFIWKOUANY-LSJACRKWSA-M

H-Bond Acceptor

H-Bond Donor

What is the molecular weight of the keyword?

The molecular weight of the keyword is 497.6 g/mol.

When was the keyword created and last modified?

The keyword was created on April 7, 2016, and last modified on December 30, 2023.

What is the IUPAC name of the keyword?

The IUPAC name of the keyword is 4-methylbenzenesulfonate;2-(1-methylimidazole-1,3-diium-1-yl)ethyl (Z)-3-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

What is the InChI of the keyword?

The InChI of the keyword is InChI=1S/C18H21N4O2.C7H8O3S/c1-21(2)17-6-4-15(5-7-17)16(13-19)12-18(23)24-11-10-22(3)9-8-20-14-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-9,12,14H,10-11H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/b16-12+.

What is the InChIKey of the keyword?

The InChIKey of the keyword is ZUESHFKQWIFBSO-CLNHMMGSSA-N.

What is the Canonical SMILES of the keyword?

The Canonical SMILES of the keyword is CC1=CC=C(C=C1)S(=O)(=O)[O-].CN(C)C1=CC=C(C=C1)C(=CC(=O)OCC[N+]2(C=C[NH+]=C2)C)C#N.

How many hydrogen bond donor counts does the keyword have?

The keyword has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does the keyword have?

The keyword has 7 hydrogen bond acceptor counts.

What is the topological polar surface area of the keyword?

The topological polar surface area of the keyword is 133 Å2.

Is the compound canonicalized?

Yes, the compound is canonicalized.