Psammaplysene A - ≥99% , CAS No.850013-02-4

CAS: 850013-02-4 Cat. No.: P1225538 PubChem CID: 11434210

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN(C)CCCOC1=C(C=C(C=C1Br)C=CC(=O)NCCCOC2=C(C=C(C=C2Br)CCN(C)C)Br)Br
• IUPAC Name: (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enamide
• InChIKey: PKWUEPCKAUUBLY-BQYQJAHWSA-N
• INCHI: 1S/C27H35Br4N3O3/c1-33(2)11-6-14-37-27-21(28)15-19(16-22(27)29)7-8-25(35)32-10-5-13-36-26-23(30)17-20(18-24(26)31)9-12-34(3)4/h7-8,15-18H,5-6,9-14H2,1-4H3,(H,32,35)/b8-7+
• Isomeric SMILES: CN(C)CCCOC1=C(C=C(C=C1Br)/C=C/C(=O)NCCCOC2=C(C=C(C=C2Br)CCN(C)C)Br)Br
• PubChem CID: 11434210
• MeSH Entry Terms: psammaplysene A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Phenethylamines Styrenes Phenoxy compounds Phenol ethers Bromobenzenes Aralkylamines Alkyl aryl ethers Aryl bromides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid amide - Phenethylamine - Phenoxy compound - Styrene - Phenol ether - Alkyl aryl ether - Aralkylamine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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

Chemical and Physical Properties

• Molecular Weight: 769.200 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 15
• Exact Mass: 768.937 Da
• Monoisotopic Mass: 764.941 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 661.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1