6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

C12H16INO2 — CID 2826990

IUPAC6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1cc2c(cc1OC)CC[N+](C)=C2.[I-]
InChIInChI=1S/C12H16NO2.HI/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyDMOMXUSXIBJYED-UHFFFAOYSA-M
MW333.17 g/mol
LogP-1.67
Rot. Bonds2

About 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 2826990) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
PubChem CID2826990
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Name6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1cc2c(cc1OC)CC[N+](C)=C2.[I-]
InChIInChI=1S/C12H16NO2.HI/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyDMOMXUSXIBJYED-UHFFFAOYSA-M
XLogP-1.67
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 5-1.67
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-3,4-dihydroisoquinolin-2-ium iodide?
The IUPAC name of 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide (CID 2826990) is 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide is COc1cc2c(cc1OC)CC[N+](C)=C2.[I-].
What is the InChIKey of 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The InChIKey is DMOMXUSXIBJYED-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NO2.HI/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide has a molecular weight of 333.17 g/mol, XLogP of -1.67, 2 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-3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 2826990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).