13-Propylberberine
Basic information
- CAS
53912-47-3- Standard SMILES
CCCc1c2[n+](cc3c(O)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3- InChIKey
OOHJBWMPKGAOTL-UHFFFAOYSA-O- Molecular formula
- C22H22NO4+
- Average molar mass
- 364.4 g/mol
- Monoisotopic mass
- 364.15488318
Names & identifiers
- Preferred name
- 13-Propylberberine
- IUPAC
- 17-methoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol
- English name
- 13-propylberberine
- Molecular formula
- C22H22NO4+
- Molecular weight
- 364.41438
Names & synonyms
13-Propylberberine53912-47-3DTXSID50202193RefChem:78513DTXCID501246845,6-Dihydro-9-hydroxy-10-methoxy-13-propylbenzo(g)-1,3-benzodioxolo(5,6-a)quinoliziniumBenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-13-propyl-17-methoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol9-Hydroxy-10-methoxy-13-propyl-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
Database identifiers
- CAS
53912-47-3- PubChem CID
- 6452913
- DTXSID
DTXSID50202193
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 1
- Complexity
- 530
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Compound notes
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