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Basic information
- Standard SMILES
CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCO3)cc1- InChIKey
NAHVCCHBSDTCRC-UHFFFAOYSA-O- Molecular formula
- C33H39N2O4+
- Average molar mass
- 527.7 g/mol
Names & identifiers
- Preferred name
- [4-[[7-(4-Ethoxyphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-tetrahydropyran-4-yl-ammonium
- IUPAC
- [4-[[7-(4-ethoxyphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
Names & synonyms
CHEMBL293393SCHEMBL8122857CHEMBL1183370BDBM50088322(4-{[7-(4-Ethoxy-phenyl)-2,3-dihydro-benzo[b]oxepine-4-carbonyl]-amino}-benzyl)-dimethyl-(tetrahydro-pyran-4-yl)-ammonium; iodide[4-({1-[7-(4-Ethoxyphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methanoyl}-amino)benzyl]dimethyl-(tetrahydro-pyran-4-yl)ammonium[4-[[7-(4-ethoxyphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-tetrahydropyran-4-yl-ammonium
Database identifiers
- PubChem CID
- 474167
- ChEMBL
CHEMBL1183370、CHEMBL293393
Properties
Computed structural propertiesFilling in
- XLogP
- 5.5
- Topological polar surface area
- 56.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 1
- Complexity
- 807
Related reactions
1 records
Compound notes
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