Isoquinoline, 6,7-dimethoxy-4-(3,4-methylenedioxybenzyl)-, methanesulfonate

HCID 43573

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Basic information

CAS: 61189-95-5
Standard SMILES: COc1cc2c[nH+]cc(Cc3ccc4c(c3)OCO4)c2cc1OC.CS(=O)(=O)[O-]
InChIKey: GDLKKPBIESAWHJ-UHFFFAOYSA-N
Molecular formula: C20H21NO7S
Average molar mass: 419.4 g/mol
Monoisotopic mass: 419.10387318

Names & identifiers

Preferred name: Isoquinoline, 6,7-dimethoxy-4-(3,4-methylenedioxybenzyl)-, methanesulfonate
IUPAC: 4-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinolin-2-ium;methanesulfonate

Names & synonyms

61189-95-56,7-Dimethoxy-4-(3,4-methylenedioxybenzyl)isoquinoline methanesulfonateISOQUINOLINE, 6,7-DIMETHOXY-4-(3,4-METHYLENEDIOXYBENZYL)-, METHANESULFONATERefChem:350054

Database identifiers

CAS: 61189-95-5
PubChem CID: 43573

Properties

Computed structural properties

Topological polar surface area: 117 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 29
Formal charge: 0
Complexity: 499

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