Metocurine , CAS No.5152-30-7

CAS: 5152-30-7 Cat. No.: M667869 Summenformel: C₄₀H₄₈N₂O₆⁺² Molekulargewicht: 652.8 PubChem CID: 21233

Synonyms

METOCURINE | Dimethyltubocurarinium | Metocurine ion | Metocurine cation | O,O-Dimethylchondrocurarine | Dimethyl tubocurarine | CHEBI:6900 | Tubocuraranium, 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyl- | V0M92G2U26 | 6,6',7',12'-Tetramethoxy-2,2,2',2'

Storage

Room temperature

Specifications

Synonyme

METOCURINE | Dimethyltubocurarinium | Metocurine ion | Metocurine cation | O,O-Dimethylchondrocurarine | Dimethyl tubocurarine | CHEBI:6900 | Tubocuraranium, 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyl- | V0M92G2U26 | 6,6',7',12'-Tetramethoxy-2,2,2',2'

Storage

Room temperature

Produkteigenschaften

• ALogP: 6.7

Namen und Kennungen

• Kanonisches Lächeln: C[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C
• IUPAC Name: (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene
• InChIKey: JFXBEKISTKFVAB-AJQTZOPKSA-N
• INCHI: 1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
• Isomere SMILES: C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C
• PubChem CID: 21233
• Molekulargewicht: 652.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Tetrahydroisoquinolines Anisoles Aralkylamines Alkyl aryl ethers Tetraalkylammonium salts Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Quaternary ammonium salt - Tetraalkylammonium salt - Oxacycle - Organoheterocyclic compound - Azacycle - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• External Descriptors: isoquinolines

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

Zugehörige Ziele (menschlich)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 652.800 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 652.351 Da
• Monoisotopic Mass: 652.351 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 48
• Formal Charge: 2
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5152-30-7, the molecular formula is C40H48N2O6?2, and the molecular weight is 652.8 g/mol. InChIKey JFXBEKISTKFVAB-AJQTZOPKSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.