Isotrigonelline
Basic information
- CAS
824-77-1- Standard SMILES
C[n+]1ccc(C(=O)[O-])cc1- InChIKey
QITIEADGFBVLCV-UHFFFAOYSA-N- Molecular formula
- C7H7NO2
- Average molar mass
- 137.14 g/mol
- Monoisotopic mass
- 137.04767847
Names & identifiers
- Preferred name
- Isotrigonelline
- IUPAC
- 1-methylpyridin-1-ium-4-carboxylate
Names & synonyms
Isotrigonelline1-methylpyridin-1-ium-4-carboxylate824-77-14-Carboxy-1-methylpyridinium betaineN-METHYLISONICOTINATEPyridinium, 4-carboxy-1-methyl-, inner saltH684MTM0554-Carboxy-1-methylpyridiniumhydroxide, inner saltPyridinium, 4-carboxy-1-methyl-, hydroxide, inner saltUNII-H684MTM055starbld0027383SCHEMBL30200149
Show more names
MFCD00456832SDCCGMLS-0064674.P001LS-13271ISONICOTINIC ACID N-METHYL.BETA.INEH83368Q27279695
Database identifiers
- CAS
824-77-1- PubChem CID
- 17157
- UNII
- H684MTM055
- Nikkaji
- J3.630.676I
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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