Phenol, 3-(3-isobutyl-1-isopentyl-3-pyrrolidinyl)-, citrate, hemihydrate
Basic information
- CAS
37627-62-6- Standard SMILES
CC(C)CCN1CCC(CC(C)C)(c2cccc(O)c2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
RAUIJPUIOMACDC-UHFFFAOYSA-N- Molecular formula
- C25H39NO8
- Average molar mass
- 481.6 g/mol
- Monoisotopic mass
- 481.2675672
Names & identifiers
- Preferred name
- Phenol, 3-(3-isobutyl-1-isopentyl-3-pyrrolidinyl)-, citrate, hemihydrate
- IUPAC
- 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[1-(3-methylbutyl)-3-(2-methylpropyl)pyrrolidin-3-yl]phenol
Names & synonyms
37627-62-63-(3-Isobutyl-1-isopentyl-3-pyrrolidinyl)phenol citratePyrrolidine, 3-(m-hydroxyphenyl)-3-isobutyl-1-isopentyl-, citratePhenol, 3-(3-isobutyl-1-isopentyl-3-pyrrolidinyl)-, citrate, hemihydrateRefChem:3691393-(3-Isobutyl-1-isopentylpyrrolidin-3-yl)phenol 2-hydroxypropane-1,2,3-tricarboxylateDTXSID609586742-Hydroxypropane-1,2,3-tricarboxylic acid--3-[1-(3-methylbutyl)-3-(2-methylpropyl)pyrrolidin-3-yl]phenol (1/1)
Database identifiers
- CAS
37627-62-6- PubChem CID
- 216709
- DTXSID
DTXSID60958674
Properties
Computed structural properties
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 542
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Related reactions
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Compound notes
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