3-(4-Dimethylamino-2-hydroxy-phenyl)-5-(4-dimethylimmonium-2-hydroxy-cyclohexa-2,5-dien-1-ylidene)--1,2-dioxo-cyclopenten-4-olate

CAS

93754-63-3

Catalog Number

ACM93754633

Category

Other Products

Molecular Weight

380.393900 [g/mol]

Molecular Formula

C21H20N2O5

MSDS COA Spec Sheet

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Specification

Synonyms

3- -5- --1,2-dioxo-cyclopenten-4-olate, 93754-63-3

IUPAC Name

(5Z)-3-[4-(dimethylamino)-2-hydroxyphenyl]-5-[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione

InChI Key

HHJSWFXNCZECHE-JXAWBTAJSA-N

Exact Mass

380.13700

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula of the compound is C21H20N2O5.

When was the compound created and last modified?

The compound was created on May 28, 2009, and last modified on December 30, 2023.

What is the IUPAC Name of the compound?

The IUPAC Name of the compound is (5Z)-3-[4-(dimethylamino)-2-hydroxyphenyl]-5-[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione.

What is the InChI code of the compound?

The InChI code of the compound is InChI=1S/C21H20N2O5/c1-22(2)11-5-7-13(15(24)9-11)17-19(26)18(21(28)20(17)27)14-8-6-12(23(3)4)10-16(14)25/h5-10,24,26H,1-4H3/b18-14-.

What is the Canonical SMILES of the compound?

The Canonical SMILES of the compound is CN(C)C1=CC(=C(C=C1)C2=C(C(=C3C=CC(=CC3=O)N(C)C)C(=O)C2=O)O)O.

What is the molecular weight of the compound?

The molecular weight of the compound is 380.4 g/mol.

How many hydrogen bond donor counts does the compound have?

The compound has 2 hydrogen bond donor counts.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 1.5.

How many rotatable bond counts does the compound have?

The compound has 3 rotatable bond counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.