6-methoxy-3-methyl-4-phenylisoquinolin-2-ium

C17H16NO+ — CID 58767539

IUPAC6-methoxy-3-methyl-4-phenylisoquinolin-2-ium
SMILESCOc1ccc2c[nH+]c(C)c(-c3ccccc3)c2c1
InChIInChI=1S/C17H15NO/c1-12-17(13-6-4-3-5-7-13)16-10-15(19-2)9-8-14(16)11-18-12/h3-11H,1-2H3/p+1
InChIKeyKCJUTEQMVJIKKL-UHFFFAOYSA-O
MW250.32 g/mol
LogP3.64
Rot. Bonds2

About 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium

6-methoxy-3-methyl-4-phenylisoquinolin-2-ium (PubChem CID 58767539) has the molecular formula C17H16NO+ and a molecular weight of 250.32 g/mol. Its IUPAC name is 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium.

Molecular Properties

Compound Name6-methoxy-3-methyl-4-phenylisoquinolin-2-ium
PubChem CID58767539
Molecular FormulaC17H16NO+
Molecular Weight250.32 g/mol
Exact Mass250.12
IUPAC Name6-methoxy-3-methyl-4-phenylisoquinolin-2-ium
SMILESCOc1ccc2c[nH+]c(C)c(-c3ccccc3)c2c1
InChIInChI=1S/C17H15NO/c1-12-17(13-6-4-3-5-7-13)16-10-15(19-2)9-8-14(16)11-18-12/h3-11H,1-2H3/p+1
InChIKeyKCJUTEQMVJIKKL-UHFFFAOYSA-O
XLogP3.64
TPSA23.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium?
The IUPAC name of 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium (CID 58767539) is 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium.
What is the SMILES notation for 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium?
The canonical SMILES for 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium is COc1ccc2c[nH+]c(C)c(-c3ccccc3)c2c1.
What is the InChIKey of 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium?
The InChIKey is KCJUTEQMVJIKKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15NO/c1-12-17(13-6-4-3-5-7-13)16-10-15(19-2)9-8-14(16)11-18-12/h3-11H,1-2H3/p+1.
What are the key properties of 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium?
6-methoxy-3-methyl-4-phenylisoquinolin-2-ium has a molecular weight of 250.32 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-4-phenylisoquinolin-2-ium is sourced from PubChem (CID 58767539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).