Basic information
- CAS
147138-01-0- Standard SMILES
CCCCCCCCCCCCN=Cc1[nH]c(-c2ccc[nH]2)cc1OC- InChIKey
YGDMZCDTTXTBHS-UHFFFAOYSA-N- Molecular formula
- C22H35N3O
- Average molar mass
- 357.5 g/mol
- Monoisotopic mass
- 357.27801275
Overview
BE-18591 is an aromatic ether.
Names & identifiers
- Preferred name
- BE 18591
- IUPAC
- N-dodecyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine
- English name
- BE 18591
- Molecular formula
- C22H35N3O
- Molecular weight
- 357.53
Names & synonyms
BE-18591BE 18591147138-01-0N-dodecyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimineN-dodecyl-1-(3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl)methanimineRefChem:916785(Z)-N-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-1-dodecanamineorb2815015CHEMBL6102196CHEBI:217530HY-N10155A1-Dodecanamine, N-((3-methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-, (Z)-
Show more names
1-Dodecanamine, N-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene]methyl]-
T202696
Database identifiers
- CAS
147138-01-0- PubChem CID
- 197340
- ChEMBL
CHEMBL6102196- ChEBI
CHEBI:217530- Nikkaji
- J567.135C、J567.137J
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 53.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 14
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 374
Physicochemical properties
- Boiling point
- 486.3 · 486.3±45.0 °C(Predicted)
- Density
- 1.02 · 1.02±0.1 g/cm3(Predicted)
- pka
- 16 · 16.00±0.50(Predicted)
Chemistry & industry
Applications
UsesBE-18591 shows antimicrobial activity against gram-positive and some gram-negative bacteria. BE-18591 inhibited the growth of the MKN-45 cell line (IC50= 0.285 μg/mL) and the P388 cell line (IC50= 0.52 μg/mL)[1].
Suppliers1 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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