Basic information
- CAS
100310-94-9- Standard SMILES
CC1(CCOCC[NH+]2CCCCC2)Oc2ccccc2O1.O=C(O)CC(CO)(C(=O)[O-])C(=O)O- InChIKey
MWIJKPRCZCICPI-UHFFFAOYSA-N- Molecular formula
- C23H33NO10
- Average molar mass
- 483.5 g/mol
- Monoisotopic mass
- 483.21044625
Names & identifiers
- Preferred name
- 1,3-Benzodioxole, 2-methyl-2-(2-(2-piperidinoethoxy)ethyl)-, citrate
- IUPAC
- 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate;1-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]piperidin-1-ium
Names & synonyms
1,3-BENZODIOXOLE, 2-METHYL-2-(2-(2-PIPERIDINOETHOXY)ETHYL)-, CITRATE100310-94-92-Methyl-2-(2-(2-piperidinoethoxy)ethyl)-1,3-benzodioxole citrateDTXSID80143141RefChem:217854DTXCID60656321-{2-[2-(2-Methyl-2H-1,3-benzodioxol-2-yl)ethoxy]ethyl}piperidin-1-ium 2-carboxy-2-(carboxymethyl)-3-hydroxypropanoate
Database identifiers
- CAS
100310-94-9- PubChem CID
- 57723
- DTXSID
DTXSID80143141
Properties
Computed structural properties
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 543
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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