6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium

C18H18NO2+ — CID 12867730

IUPAC6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium
SMILESCOc1cc2cc(C)[n+](-c3ccccc3)cc2cc1OC
InChIInChI=1S/C18H18NO2/c1-13-9-14-10-17(20-2)18(21-3)11-15(14)12-19(13)16-7-5-4-6-8-16/h4-12H,1-3H3/q+1
InChIKeyXXQNIMBUSFEMLS-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.44
Rot. Bonds3

About 6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium

6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium (PubChem CID 12867730) has the molecular formula C18H18NO2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium
PubChem CID12867730
Molecular FormulaC18H18NO2+
Molecular Weight280.35 g/mol
Exact Mass280.13
IUPAC Name6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium
SMILESCOc1cc2cc(C)[n+](-c3ccccc3)cc2cc1OC
InChIInChI=1S/C18H18NO2/c1-13-9-14-10-17(20-2)18(21-3)11-15(14)12-19(13)16-7-5-4-6-8-16/h4-12H,1-3H3/q+1
InChIKeyXXQNIMBUSFEMLS-UHFFFAOYSA-N
XLogP3.44
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', '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-3-methyl-2-phenylisoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium (CID 12867730) is 6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium is COc1cc2cc(C)[n+](-c3ccccc3)cc2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium?
The InChIKey is XXQNIMBUSFEMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO2/c1-13-9-14-10-17(20-2)18(21-3)11-15(14)12-19(13)16-7-5-4-6-8-16/h4-12H,1-3H3/q+1.
What are the key properties of 6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium?
6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium has a molecular weight of 280.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium is sourced from PubChem (CID 12867730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).