6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide

C16H24INO2 — CID 11995568

IUPAC6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1cc2c(cc1OC)C(CC(C)C)=[N+](C)CC2.[I-]
InChIInChI=1S/C16H24NO2.HI/c1-11(2)8-14-13-10-16(19-5)15(18-4)9-12(13)6-7-17(14)3;/h9-11H,6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyDGIBEENHVSOJEV-UHFFFAOYSA-M
MW389.28 g/mol
LogP-0.26
Rot. Bonds4

About 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide

6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 11995568) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide
PubChem CID11995568
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC Name6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1cc2c(cc1OC)C(CC(C)C)=[N+](C)CC2.[I-]
InChIInChI=1S/C16H24NO2.HI/c1-11(2)8-14-13-10-16(19-5)15(18-4)9-12(13)6-7-17(14)3;/h9-11H,6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyDGIBEENHVSOJEV-UHFFFAOYSA-M
XLogP-0.26
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide?
The IUPAC name of 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide (CID 11995568) is 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide is COc1cc2c(cc1OC)C(CC(C)C)=[N+](C)CC2.[I-].
What is the InChIKey of 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide?
The InChIKey is DGIBEENHVSOJEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO2.HI/c1-11(2)8-14-13-10-16(19-5)15(18-4)9-12(13)6-7-17(14)3;/h9-11H,6-8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide?
6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide has a molecular weight of 389.28 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 11995568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).