Isoquinoline, 4-(p-chlorobenzyl)-6,7-methylenedioxy-, methanesulfonate

HCID 43577

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Basic information

CAS: 61189-98-8
Standard SMILES: CS(=O)(=O)[O-].Clc1ccc(Cc2c[nH+]cc3c4c(ccc23)OCO4)cc1
InChIKey: PNZNXJARASHLHK-UHFFFAOYSA-N
Molecular formula: C18H16ClNO5S
Average molar mass: 393.8 g/mol
Monoisotopic mass: 393.0437715

Names & identifiers

Preferred name: Isoquinoline, 4-(p-chlorobenzyl)-6,7-methylenedioxy-, methanesulfonate
IUPAC: 6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-h]isoquinolin-8-ium;methanesulfonate

Names & synonyms

4-(p-Chlorobenzyl)-6,7-methylenedioxyisoquinoline methanesulfonateISOQUINOLINE, 4-(p-CHLOROBENZYL)-6,7-METHYLENEDIOXY-, METHANESULFONATE61189-98-8RefChem:350043

Database identifiers

CAS: 61189-98-8
PubChem CID: 43577

Properties

Computed structural properties

Topological polar surface area: 98.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 26
Formal charge: 0
Complexity: 438

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