Basic information
- CAS
86434-70-0- Standard SMILES
CC[N+]1(C)CCC(OC(=O)C(c2noc3ccccc23)N2CCCCCC2)CC1- InChIKey
CNTJFDRCJSXDAU-UHFFFAOYSA-N- Molecular formula
- C23H34N3O3+
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.26001696
Names & identifiers
- Preferred name
- (1-Ethyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate
- IUPAC
- (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate
Names & synonyms
CHEMBL2110605SCHEMBL10918897SCHEMBL29385475
Database identifiers
- CAS
86434-70-0- PubChem CID
- 72013
- ChEMBL
CHEMBL2110605
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 55.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 1
- Complexity
- 541
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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