Basic information
- CAS
55098-33-4- Standard SMILES
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3[N+](C)(C)CC2)[N+](C)(C)CC4- InChIKey
WQUPABGTFRZPBH-UHFFFAOYSA-O- Molecular formula
- C39H46N2O6+2
- Average molar mass
- 638.8 g/mol
- Monoisotopic mass
- 638.33558719
Names & identifiers
- Preferred name
- 12-Hydroxy-6,6',7-trimethoxy-2,2,2',2'-tetramethylberbaman-2,2'-diium
- IUPAC
- 20,21,25-trimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol
Names & synonyms
12-hydroxy-6,6',7-trimethoxy-2,2,2',2'-tetramethylberbaman-2,2'-diiumDTXSID30970464
Database identifiers
- CAS
55098-33-4- PubChem CID
- 41323
- DTXSID
DTXSID30970464
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 47
- Formal charge
- 2
- Complexity
- 1,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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