N-Benzyl-N'-{[4'-(4-[4-(hydroxymethyl)phenyl]-6-{[(1-oxo-1lambda~5~-pyridin-2-yl)sulfanyl]methyl}-1,3-dioxan-2-yl)[1,1'-biphenyl]-2-yl]methyl}urea
Basic information
- CAS
6093-62-5- Standard SMILES
O=C(NCc1ccccc1)NCc1ccccc1-c1ccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)cc1- InChIKey
MKIVJGKWUGMVRZ-UHFFFAOYSA-N- Molecular formula
- C38H37N3O5S
- Average molar mass
- 647.8 g/mol
- Monoisotopic mass
- 647.24539246
Names & identifiers
- Preferred name
- N-Benzyl-N'-{[4'-(4-[4-(hydroxymethyl)phenyl]-6-{[(1-oxo-1lambda~5~-pyridin-2-yl)sulfanyl]methyl}-1,3-dioxan-2-yl)[1,1'-biphenyl]-2-yl]methyl}urea
- IUPAC
- 1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
Names & synonyms
6093-62-5DTXSID40411358N-Benzyl-N'-{[4'-(4-[4-(hydroxymethyl)phenyl]-6-{[(1-oxo-1lambda~5~-pyridin-2-yl)sulfanyl]methyl}-1,3-dioxan-2-yl)[1,1'-biphenyl]-2-yl]methyl}urea
Database identifiers
- CAS
6093-62-5- PubChem CID
- 5224952
- DTXSID
DTXSID40411358
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 923
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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