Sodium 7-Isopropyl-1,4-dimethylazulene-3-sulfonate - 10mM in DMSO , CAS No.6223-35-4

CAS: 6223-35-4 Cat. No.: S425152 Molecular Weight: 300.35 PubChem CID: 23669592

GRADE & PURITY 10mM in DMSO

Synonyms

1-AZULENESULFONIC ACID, 3,8-DIMETHYL-5-(1-METHYLETHYL)-, SODIUM SALT (1:1) | 3,8-Dimethyl-5-(1-methylethyl)-1-azulenesulfonic acid sodium salt | Sodium guaiazulene sulfonate | Sodium 5-isopropyl-3,8-dimethylazulene-1-sulfonate | Sodium Gualenate [INN] | F

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

1-AZULENESULFONIC ACID, 3, 8-DIMETHYL-5-(1-METHYLETHYL)-, SODIUM SALT (1:1) | 3, 8-Dimethyl-5-(1-methylethyl)-1-azulenesulfonic acid sodium salt | Sodium guaiazulene sulfonate | Sodium 5-isopropyl-3, 8-dimethylazulene-1-sulfonate | Sodium Gualenate [INN] | F

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
• InChIKey: GEYJUFBPCGDENK-UHFFFAOYSA-M
• INCHI: 1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18);/q;+1/p-1
• Isomeric SMILES: CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].[Na+]
• RTECS: CO4826000
• PubChem CID: 23669592
• Molecular Weight: 300.35
• Reaxy-Rn: 3797907

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Guaianes
• Alternative Parents: Azulenes 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - Azulene - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Organic salt - Organic sodium salt - Organosulfur compound - Hydrocarbon derivative - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

U2OS (164939 Activities)

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Associated Targets(non-human)

Mus musculus (284745 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 98°C(lit.)
• Molecular Weight: 300.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 300.08 Da
• Monoisotopic Mass: 300.08 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 415.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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