Basic information
- CAS
135-31-9- Standard SMILES
Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1.O=P(O)(O)O.O=P(O)(O)O- InChIKey
UAAAHOLLLRWGGL-UHFFFAOYSA-N- Molecular formula
- C20H28ClNO8P2
- Average molar mass
- 507.8 g/mol
- Monoisotopic mass
- 507.0978685
Overview
See also: Pyrrobutamine (has active moiety).
Names & identifiers
- Preferred name
- Pyrrobutamine Phosphate
- IUPAC
- 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid
Names & synonyms
PYRROBUTAMINE PHOSPHATE135-31-9Pyrrobutamine phosphate [USP]UNII-6B6107K1Q6EINECS 205-185-36B6107K1Q6DTXSID90859160PYRROBUTAMINE PHOSPHATE [WHO-DD]1-(gamma-(p-Chlorobenzyl)cinnamyl)pyrrolidine diphosphate1-p-Chlorophenyl-2-phenyl-4-pyrrolidyl-2-butene diphosphate1-(gamma-(p-Chlorobenzyl)cinnamyl)pyrrolidine phosphate (1:2)1-(4-(p-Chlorophenyl)-3-phenyl-2-butenyl)pyrrolidine diphosphate
Show more names
Pyrrobutamine phosphate (USP)Pyrrolidine, 1-(gamma(p-chlorobenzyl)cinnamyl)-, diphosphate1-(.GAMMA.-(P-CHLOROBENZYL)CINNAMYL)PYRROLIDINE PHOSPHATE (1:2)1-(4-(4-Chlorophenyl)-3-phenylbut-2-enyl)pyrrolidine pentahydrogenbis(phosphate)RefChem:177890DTXCID001324310205-185-3Pyrrobutamine diphosphate
Database identifiers
- CAS
135-31-9- PubChem CID
- 8668
- DTXSID
DTXSID90859160- ChEMBL
CHEMBL3989488- UNII
- 6B6107K1Q6
- EC Number
- 205-185-3
Properties
Computed structural properties
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 395
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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