Argemonine , CAS No.6901-16-2

CAS: 6901-16-2 Cat. No.: A938953 분자식: C₂₁H₂₅NO₄ 분자량: 355.43 PubChem CID: 98569

Storage

Room temperature

사양

보관 조건

Room temperature

이름과 식별자

정식 스마일

CN1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OC

IUPAC Name

4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

InChIKey

QEOWCPFWLCIQSL-UHFFFAOYSA-N

INCHI

1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3

이성체 SMILES

CN1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OC

PubChem CID

98569

분자량

355.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Pavine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Pavine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pavine alkaloids
• Alternative Parents: Tetrahydroisoquinolines Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pavine skeleton - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Ether - Azacycle - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pavine alkaloids. These are alkaloids with a structure based on the pavine skeleton.
• External Descriptors: tertiary amino compound - aromatic ether - organic heterotetracyclic compound - isoquinoline alkaloid

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

화학 및 물리적 특성

• 분자량: 355.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 355.178 Da
• Monoisotopic Mass: 355.178 Da
• Topological Polar Surface Area: 40.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 447.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1