Phenol, 3-(1-methyl-3-isobutyl-3-pyrrolidinyl)-, citrate
Basic information
- CAS
64047-75-2- Standard SMILES
CC(C)CC1(c2cccc(O)c2)CCN(C)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
RNDKQIXCSIQWBQ-UHFFFAOYSA-N- Molecular formula
- C21H31NO8
- Average molar mass
- 425.5 g/mol
- Monoisotopic mass
- 425.20496695
Names & identifiers
- Preferred name
- Phenol, 3-(1-methyl-3-isobutyl-3-pyrrolidinyl)-, citrate
- IUPAC
- 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[1-methyl-3-(2-methylpropyl)pyrrolidin-3-yl]phenol
Names & synonyms
3-(1-Methyl-3-isobutyl-3-pyrrolidinyl)phenol citrate64047-75-2Phenol, 3-(1-methyl-3-isobutyl-3-pyrrolidinyl)-, citratePyrrolidine, 3-(m-hydroxyphenyl)-3-isobutyl-1-methyl-, citrateRefChem:3691143-(3-Isobutyl-1-methylpyrrolidin-3-yl)phenol 2-hydroxypropane-1,2,3-tricarboxylateDTXSID909822452-Hydroxypropane-1,2,3-tricarboxylic acid--3-[1-methyl-3-(2-methylpropyl)pyrrolidin-3-yl]phenol (1/1)
Database identifiers
- CAS
64047-75-2- PubChem CID
- 115756
- DTXSID
DTXSID90982245
Properties
Computed structural properties
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 481
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Related reactions
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Compound notes
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