1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium

C14H13N4O2+ — CID 156770604

IUPAC1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium
SMILESCOc1nc(OC)nc(-[n+]2cccc3ccccc32)n1
InChIInChI=1S/C14H13N4O2/c1-19-13-15-12(16-14(17-13)20-2)18-9-5-7-10-6-3-4-8-11(10)18/h3-9H,1-2H3/q+1
InChIKeyYLUIXIXBVZXFGG-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.32
Rot. Bonds3

About 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium

1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium (PubChem CID 156770604) has the molecular formula C14H13N4O2+ and a molecular weight of 269.28 g/mol. Its IUPAC name is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium.

Molecular Properties

Compound Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium
PubChem CID156770604
Molecular FormulaC14H13N4O2+
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium
SMILESCOc1nc(OC)nc(-[n+]2cccc3ccccc32)n1
InChIInChI=1S/C14H13N4O2/c1-19-13-15-12(16-14(17-13)20-2)18-9-5-7-10-6-3-4-8-11(10)18/h3-9H,1-2H3/q+1
InChIKeyYLUIXIXBVZXFGG-UHFFFAOYSA-N
XLogP1.32
TPSA61.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium?
The IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium (CID 156770604) is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium.
What is the SMILES notation for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium?
The canonical SMILES for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium is COc1nc(OC)nc(-[n+]2cccc3ccccc32)n1.
What is the InChIKey of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium?
The InChIKey is YLUIXIXBVZXFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N4O2/c1-19-13-15-12(16-14(17-13)20-2)18-9-5-7-10-6-3-4-8-11(10)18/h3-9H,1-2H3/q+1.
What are the key properties of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium?
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium has a molecular weight of 269.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)quinolin-1-ium is sourced from PubChem (CID 156770604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).