bentiamine

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 1
Total Number of Articles : 1
PubChem 3036235
Molecular Formula

C26H26N4O4S

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOC(=O)C2=CC=CC=C2)\SC(=O)C3=CC=CC=C3)/C

InChI

InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-

synonyms
  • Bentiamine
  • Dibenzoyl thiamine
  • Dibenzoylthiamine
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Properties
Property Value
MW 490.6 g/mol
HBD 1
HBA 8
Rotatable Bond Count 11
Exact Mass 490.16747650 g/mol
Monoisotopic Mass 490.16747650 g/mol
Heavy Atom Count 35
Isotope Atom Count 0
Atom Stereo Count 0
Covalent Unit Count 1
Complexity 750
xlogp 3.8
Topological Polar Surface Area 141