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1H-Thieno[3,4-d]imidazole-2,4-dione,tetrahydro-1,3-bis(phenylmethyl)-, (3aS,6aR)- structure
1H-Thieno[3,4-d]imidazole-2,4-dione,tetrahydro-1,3-bis(phenylmethyl)-, (3aS,6aR)- structure

1H-Thieno[3,4-d]imidazole-2,4-dione,tetrahydro-1,3-bis(phenylmethyl)-, (3aS,6aR)-

Iupac Name:1-butoxyoctadec-9-ene
CAS No.:73962-03-5
Molecular Weight:324.593
1. Names and Identifiers
1.1 Name
1H-Thieno[3,4-d]imidazole-2,4-dione,tetrahydro-1,3-bis(phenylmethyl)-, (3aS,6aR)-
1.2 Synonyms

(3aS,6aR)-1,3-Dibenzyl-3a,6a-dihydro-1H-thieno[3,4-d]imidazole-2,4(3H,6H)-dione (3aS-cis)-1,3-dibenzyltetrahydro-1H-thieno[3,4-d]imidazole-2,4-dione Biotin Impurity 16

1.3 CAS No.
73962-03-5
1.4 CID
53810029
1.5 Molecular Formula
C21H32 (isomer)
1.6 Inchi
InChI=1S/C22H44O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23-21-6-4-2/h12-13H,3-11,14-22H2,1-2H3
1.7 InChkey
FOKOVFAYBLIOKI-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCCC=CCCCCCCCCOCCCC
1.9 Isomers Smiles
CCCCCCCCC=CCCCCCCCCOCCCC
2. Properties
2.1 Density
1.31
2.2 Flash Point
293.5°C
2.3 pKa
-1.31±0.20(Predicted)
3. Computational chemical data
  • Molecular Weight:324.593g/mol
  • Molecular Formula:C21H32
  • Compound Is Canonicalized:True
  • XLogP3-AA:9.2
  • Exact Mass:324.339216023
  • Monoisotopic Mass:324.339216023
  • Complexity:222
  • Rotatable Bond Count:19
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:9.2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1