8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline

C16H15N2+ — CID 140917887

IUPAC8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline
SMILESCc1c(-c2cccc[n+]2C)ccc2ccncc12
InChIInChI=1S/C16H15N2/c1-12-14(16-5-3-4-10-18(16)2)7-6-13-8-9-17-11-15(12)13/h3-11H,1-2H3/q+1
InChIKeyKFNBWXKOOVAJPF-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.03
Rot. Bonds1

About 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline

8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline (PubChem CID 140917887) has the molecular formula C16H15N2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline.

Molecular Properties

Compound Name8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline
PubChem CID140917887
Molecular FormulaC16H15N2+
Molecular Weight235.31 g/mol
Exact Mass235.12
IUPAC Name8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline
SMILESCc1c(-c2cccc[n+]2C)ccc2ccncc12
InChIInChI=1S/C16H15N2/c1-12-14(16-5-3-4-10-18(16)2)7-6-13-8-9-17-11-15(12)13/h3-11H,1-2H3/q+1
InChIKeyKFNBWXKOOVAJPF-UHFFFAOYSA-N
XLogP3.03
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline?
The IUPAC name of 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline (CID 140917887) is 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline.
What is the SMILES notation for 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline?
The canonical SMILES for 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline is Cc1c(-c2cccc[n+]2C)ccc2ccncc12.
What is the InChIKey of 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline?
The InChIKey is KFNBWXKOOVAJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2/c1-12-14(16-5-3-4-10-18(16)2)7-6-13-8-9-17-11-15(12)13/h3-11H,1-2H3/q+1.
What are the key properties of 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline?
8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline has a molecular weight of 235.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline is sourced from PubChem (CID 140917887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).