Isonipecotic acid, 1,1'-(phenylethylene)bis(4-phenyl-, diethyl ester, maleate (1:1)
Basic information
- CAS
13451-63-3- Standard SMILES
CCOC(=O)C1(c2ccccc2)CCN(C(Cc2ccccc2)[NH+]2CCC(C(=O)OCC)(c3ccccc3)CC2)CC1.O=C([O-])/C=C\C(=O)O- InChIKey
LTDFWAJSABUWKF-BTJKTKAUSA-N- Molecular formula
- C40H48N2O8
- Average molar mass
- 684.8 g/mol
- Monoisotopic mass
- 684.34106649
Names & identifiers
- Preferred name
- Isonipecotic acid, 1,1'-(phenylethylene)bis(4-phenyl-, diethyl ester, maleate (1:1)
- IUPAC
- ethyl 1-[1-(4-ethoxycarbonyl-4-phenylpiperidin-1-ium-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate;(Z)-4-hydroxy-4-oxobut-2-enoate
Names & synonyms
Isonipecotic acid, 1,1'-(phenylethylene)bis(4-phenyl-, diethyl ester, maleate (1:1)13451-63-3RefChem:10876311,1'-(Phenylethylethylene)bis(4-phenylisonipecotic acid) diethyl ester maleate (1:1)
Database identifiers
- CAS
13451-63-3- PubChem CID
- 6433583
Properties
Computed structural properties
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 972
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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