Benzothiazolium,2-[2-[[3-(2-carboxyethyl)-5-chloro-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-chloro-3-(3-sulfopropyl)-,inner salt

CAS

94232-70-9

Catalog Number

ACM94232709

Category

Other Products

Molecular Weight

599.56946

Molecular Formula

C₂₅H₂₄Cl₂N₂O₅S₃

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 303-998-9, 2-(2-((3-(2-Carboxyethyl)-5-chloro-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-5-chloro-3-(3-sulphonatopropyl)benzothiazolium, 94232-70-9

IUPAC Name

3-[2-[(Z)-2-[(E)-[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Canonical SMILES

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-])C=C3N(C4=C(S3)C=CC(=C4)Cl)CCC(=O)O

InChI Key

UPMBCOCBOLASHO-UHFFFAOYSA-N

Density

g/cm³

EC Number

303-998-9

Exact Mass

598.02200

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of Benzothiazolium,2-[2-[[3-(2-carboxyethyl)-5-chloro-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-chloro-3-(3-sulfopropyl)-,inner salt?

The molecular formula is C25H24Cl2N2O5S3.

How was the molecular weight of this compound calculated?

The molecular weight was computed by PubChem 2.2.

What is the IUPAC Name of the compound?

The IUPAC Name is 3-[2-[(Z)-2-[(E)-[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What are the synonyms of this compound?

Some synonyms include 94232-70-9 and 2-(2-((3-(2-Carboxyethyl)-5-chloro-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-5-chloro-3-(3-sulphonatopropyl)benzothiazolium.

What is the InChIKey of the compound?

The InChIKey is UPMBCOCBOLASHO-UHFFFAOYSA-N.

How many hydrogen bond acceptors are there in the compound?

There are 8 hydrogen bond acceptors.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value is 6.6.

What is the topological polar surface area of the compound?

The topological polar surface area is 164 Å².

How many rotatable bond counts are there in the compound?

There are 9 rotatable bond counts.

When was this compound created and last modified according to PubChem?

The compound was created on August 20, 2009, and last modified on December 30, 2023.