Biotinyl-6-aminoquinoline , CAS No.91853-89-3

CAS: 91853-89-3 Cat. No.: B938862 PubChem CID: 83881

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2C(C(S1)CCCCC(=O)NC3=CC4=C(C=C3)N=CC=C4)NC(=O)N2
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-quinolin-6-ylpentanamide
• InChIKey: LQDCDPSBDPBXMX-BQFCYCMXSA-N
• INCHI: 1S/C19H22N4O2S/c24-17(21-13-7-8-14-12(10-13)4-3-9-20-14)6-2-1-5-16-18-15(11-26-16)22-19(25)23-18/h3-4,7-10,15-16,18H,1-2,5-6,11H2,(H,21,24)(H2,22,23,25)/t15-,16-,18-/m0/s1
• Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC3=CC4=C(C=C3)N=CC=C4)NC(=O)N2
• Alternate CAS: 91853-89-3
• PubChem CID: 83881
• MeSH Entry Terms: B-6-AQ;biotinyl-6-aminoquinoline

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Quinolines and derivatives Thienoimidazolidines N-arylamides Benzenoids Fatty amides Pyridines and derivatives Imidazolidinones Thiophenes Thiolanes Heteroaromatic compounds Ureas Secondary carboxylic acid amides Azacyclic compounds Dialkylthioethers Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Quinoline - Thienoimidazolidine - N-arylamide - Fatty amide - Imidazolidinone - Pyridine - Benzenoid - Fatty acyl - Heteroaromatic compound - Thiophene - Thiolane - Imidazolidine - Carboxamide group - Urea - Secondary carboxylic acid amide - Carbonic acid derivative - Thioether - Azacycle - Carboxylic acid derivative - Dialkylthioether - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
• 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: 370.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 370.146 Da
• Monoisotopic Mass: 370.146 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 532.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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