Basic information
- CAS
3414-73-1- Standard SMILES
CCOC(=O)C1(c2ccccc2)CC[NH+](Cc2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.[Cl-]- InChIKey
MYVIZFHTFIPCTJ-UHFFFAOYSA-N- Molecular formula
- C23H26ClN3O4
- Average molar mass
- 443.9 g/mol
- Monoisotopic mass
- 443.161184
Names & identifiers
- Preferred name
- Isonipecotic acid, 1-(5-nitro-3-indolylmethyl)-4-phenyl-, ethyl ester, hydrochloride
- IUPAC
- ethyl 1-[(5-nitro-1H-indol-3-yl)methyl]-4-phenylpiperidin-1-ium-4-carboxylate chloride
Names & synonyms
3414-73-1Isonipecotic acid, 1-(5-nitro-3-indolylmethyl)-4-phenyl-, ethyl ester, hydrochlorideN-(5-Nitro-3-indolylmethyl)-1-phenylisonipecotic acid ethyl ester hydrochlorideRefChem:349734
Database identifiers
- CAS
3414-73-1- PubChem CID
- 18889
Properties
Computed structural properties
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 608
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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