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

C12H16NO2+ — CID 11110

IUPAC6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)CC[N+](C)=C2
InChIInChI=1S/C12H16NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-8H,4-5H2,1-3H3/q+1
InChIKeyAWOUIWVQSFMVNU-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.32
Rot. Bonds2

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

6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 11110) has the molecular formula C12H16NO2+ and a molecular weight of 206.26 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium
PubChem CID11110
Molecular FormulaC12H16NO2+
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)CC[N+](C)=C2
InChIInChI=1S/C12H16NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-8H,4-5H2,1-3H3/q+1
InChIKeyAWOUIWVQSFMVNU-UHFFFAOYSA-N
XLogP1.32
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium (CID 11110) is 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)CC[N+](C)=C2.
What is the InChIKey of 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is AWOUIWVQSFMVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-8H,4-5H2,1-3H3/q+1.
What are the key properties of 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium?
6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 206.26 g/mol, XLogP of 1.32, 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 is sourced from PubChem (CID 11110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).