BW 403C65
Basic information
- CAS
34827-34-4- Standard SMILES
COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+]1=C(CCCCCCCCC2=[N+](C)C(C)(C)Cc3cc4c(cc32)OCO4)c2cc3c(cc2CC1(C)C)OCO3- InChIKey
ZRQKDNJBBRBJAO-UHFFFAOYSA-L- Molecular formula
- C36H52N2O12S2
- Average molar mass
- 768.9 g/mol
- Monoisotopic mass
- 768.29616745
Overview
structure
Names & identifiers
- Preferred name
- BW 403C65
- IUPAC
- methyl sulfate;6,7,7-trimethyl-5-[8-(6,7,7-trimethyl-8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)octyl]-8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Names & synonyms
BW 403C6534827-34-4BW-403C65DTXSID50188367RefChem:122407DTXCID80110858BW.403C65methyl sulfate;6,7,7-trimethyl-5-[8-(6,7,7-trimethyl-8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)octyl]-8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium1,3-Dioxolo(4,5-g)isoquinolinium, 5,5'-(1,8-octanediyl)bis(7,8-dihydro-6,7,7-trimethyl-, bis(methyl sulfate)5,5'-(Octane-1,8-diyl)bis(6,7,7-trimethyl-7,8-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium) bis(methyl sulfate)5,5'-Octamethylenebis(7,8-dihydro-6,7,7-trimethyl-1,3-dioxolo(4,5-g)isoquinolinium methyl sulfate
Database identifiers
- CAS
34827-34-4- PubChem CID
- 204075
- DTXSID
DTXSID50188367
Properties
Computed structural properties
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 999
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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