Basic information
- CAS
80171-84-2- Standard SMILES
CCCCCOCc1ccccc1NC(=O)OCC[NH+]1CCCCCC1.[Cl-]- InChIKey
IBPLZBNKKOMWSL-UHFFFAOYSA-N- Molecular formula
- C21H35ClN2O3
- Average molar mass
- 399 g/mol
- Monoisotopic mass
- 398.2336207
Names & identifiers
- Preferred name
- Carbanilic acid, o-((pentyloxy)methyl)-, 2-(hexahydro-1H-azepin-1-yl)ethyl ester, hydrochloride
- IUPAC
- 2-(azepan-1-ium-1-yl)ethyl N-[2-(pentoxymethyl)phenyl]carbamate chloride
Names & synonyms
AMK 25580171-84-2o-((Pentyloxy)methyl)carbanilic acid 2-(hexahydro-1H-azepin-1-yl)ethyl ester hydrochlorideCarbanilic acid, o-((pentyloxy)methyl)-, 2-(hexahydro-1H-azepin-1-yl)ethyl ester, hydrochlorideRefChem:333081
Database identifiers
- CAS
80171-84-2- PubChem CID
- 54525
Properties
Computed structural properties
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 370
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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