Basic information
- CAS
27670-80-0- Standard SMILES
COc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4OC)cc3)c2cc1OC- InChIKey
IWKHGZDMTOKGQP-UHFFFAOYSA-N- Molecular formula
- C39H40N2O6+2
- Average molar mass
- 632.7 g/mol
- Monoisotopic mass
- 632.288637
Overview
Phaeantharine is a member of isoquinolines.
Names & identifiers
- Preferred name
- Isoquinolinium, 1-((4-(5-((6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-
- IUPAC
- 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium
- English name
- phaeanthrine
- Molecular formula
- C39H40N2O6+2
- Molecular weight
- 632.7447
Names & synonyms
PhaeantharinePhaeanthrine27670-80-0Isoquinolinium, 1-((4-(5-((6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-1-((4-(5-((6,7-dimethoxy-2-methyl-isoquinolin-2-ium-1-yl)methyl)-2-methoxy-phenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-isoquinolin-2-ium1-[[4-[5-[(6,7-dimethoxy-2-methyl-isoquinolin-2-ium-1-yl)methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-isoquinolin-2-iumIsoquinolinium, 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-RefChem:923782PheantharinePhaeantharine chloride1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium1-[(4-{5-[(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy}phenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium
Show more names
1-[[4-[5-[[(6,7-Dimethoxy-2-methylisoquinolin-2-ium)-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium
WX3SD8XE9TCHEBI:8038CHEMBL508408SCHEMBL31237483DTXSID80950317NCI60_002811C09608Q27107649
Database identifiers
- CAS
27670-80-0- PubChem CID
- 73053
- DTXSID
DTXSID80950317- ChEMBL
CHEMBL508408- ChEBI
CHEBI:8038- UNII
- WX3SD8XE9T
- Nikkaji
- J128.648J
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 63.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 47
- Formal charge
- 2
- Complexity
- 948
Chemistry & industry
Additional notes
DefinitionChEBI: Phaeantharine is a member of isoquinolines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…