Tofisoline

HCID 72149

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Basic information

CAS: 29726-99-6
Standard SMILES: CCc1c(C)[n+]([NH-])c(-c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc12
InChIKey: IQLRWLFPGKTMDX-UHFFFAOYSA-N
Molecular formula: C22H26N2O4
Average molar mass: 382.5 g/mol
Monoisotopic mass: 382.18925731

Overview

RN is from CAS Registry Handbook, (1965-1971) & is for hydroxide, inner salt; RN not in Chemline 8/83; structure

Names & identifiers

Preferred name: Tofisoline
IUPAC: [1-(3,4-dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]azanide
English name: 1-(3,4-Dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-amine anion
Molecular formula: C22H26N2O4
Molecular weight: 0

Names & synonyms

Tofisoline2AV3RNM4HV29726-99-6DTXSID80183880RefChem:190271DTXCID201063714-ethyl-1-(3,4-dimethoxyphenyl)--6,7-dimethoxy-3-methylisoquinoline-N-imineUNII-2AV3RNM4HV1-(3,4-Dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinoline 2-imide[1-(3,4-dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]azanideSCHEMBL2107827SCHEMBL2107829

Show more names

1-(3,4-Dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-amine anion

CHEMBL2105327Q272544931-(3,4-Dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-aminide

Database identifiers

CAS: 29726-99-6
PubChem CID: 72149
DTXSID: DTXSID80183880
ChEMBL: CHEMBL2105327

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 41.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 493

Physicochemical properties

FDA UNII: 2 AV3RNM4HV · 2AV3RNM4HV

Related reactions

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Compound notes

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