Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016540

Phytochemical name: 1-((4-Methoxyphenyl)methyl)-2-methyl-5,6,7-trimethoxyisoquinolinium iodide

Synonymous chemical names:
takatonine iodide

External chemical identifiers:
CID:CID_199654, ChEMBL:CHEMBL312294

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Chemical structure information

SMILES:
COc1ccc(cc1)Cc1[n+](C)ccc2c1cc(OC)c(c2OC)OC.[I-]

InChI:
InChI=1S/C21H24NO4.HI/c1-22-11-10-16-17(13-19(24-3)21(26-5)20(16)25-4)18(22)12-14-6-8-15(23-2)9-7-14;/h6-11,13H,12H2,1-5H3;1H/q+1;/p-1

InChIKey:
YGXKLEJQANTEMR-UHFFFAOYSA-M

DeepSMILES:
COcccccc6))Cc[n+]C)cccc6ccOC))cc6OC)))OC.[I-]

Functional groups:
cOC, c[n+](C)c, [I-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2[nH+]ccc3ccccc23)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP-Likeness score: 0.627

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Chemical structure download