Strychnine Nitrate , CAS No.66-32-0

CAS: 66-32-0 Cat. No.: S1021129 EC Number: 200-627-1 PubChem CID: 23616203

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75.[N+](=O)(O)[O-]
• IUPAC Name: (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;nitric acid
• InChIKey: PCGVPMHGSJFFTI-ZEYGOCRCSA-N
• INCHI: 1S/C21H22N2O2.HNO3/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;2-1(3)4/h1-5,13,16-17,19-20H,6-11H2;(H,2,3,4)/t13-,16-,17-,19-,20-,21+;/m0./s1
• Isomeric SMILES: C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.[N+](=O)(O)[O-]
• Alternate CAS: 66-32-0
• PubChem CID: 23616203
• MeSH Entry Terms: Nitrate, Strychnine;Strychnine;Strychnine Nitrate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Strychnos alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Strychnos alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Strychnos alkaloids
• Alternative Parents: Carbazoles Quinolidines Indolizidines Piperidinones Delta lactams Aralkylamines Benzenoids N-alkylpyrrolidines Tertiary carboxylic acid amides Organic nitrates Trialkylamines Amino acids and derivatives Organic nitro compounds Organic nitric acids Azacyclic compounds Dialkyl ethers Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Strychnan skeleton - Akuammicine-skeleton - Stemmadenine-skeleton - Carbazole - Quinolidine - Indole or derivatives - Indolizidine - Aralkylamine - Delta-lactam - Piperidinone - Piperidine - N-alkylpyrrolidine - Benzenoid - Tertiary carboxylic acid amide - Organic nitrate - Pyrrolidine - Carboxamide group - Amino acid or derivatives - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - Lactam - Organic nitric acid - Organic nitric acid or derivatives - Oxacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Ether - Azacycle - Amine - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.
• 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: 397.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 397.164 Da
• Monoisotopic Mass: 397.164 Da
• Topological Polar Surface Area: 98.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 714.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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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