9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline

C21H16N3O+ — CID 140828053

IUPAC9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline
SMILESCc1ccc2c(oc3ncc4ccccc4c32)c1-c1cccn[n+]1C
InChIInChI=1S/C21H16N3O/c1-13-9-10-16-19-15-7-4-3-6-14(15)12-22-21(19)25-20(16)18(13)17-8-5-11-23-24(17)2/h3-12H,1-2H3/q+1
InChIKeyXNWDPODOEGOXEM-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.33
Rot. Bonds1

About 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline

9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 140828053) has the molecular formula C21H16N3O+ and a molecular weight of 326.38 g/mol. Its IUPAC name is 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

Compound Name9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline
PubChem CID140828053
Molecular FormulaC21H16N3O+
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC Name9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline
SMILESCc1ccc2c(oc3ncc4ccccc4c32)c1-c1cccn[n+]1C
InChIInChI=1S/C21H16N3O/c1-13-9-10-16-19-15-7-4-3-6-14(15)12-22-21(19)25-20(16)18(13)17-8-5-11-23-24(17)2/h3-12H,1-2H3/q+1
InChIKeyXNWDPODOEGOXEM-UHFFFAOYSA-N
XLogP4.33
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide
CID 163969155
8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140828108
8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140827619
1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium
CID 140827885
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 140827762
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 171051653
8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 157180802
6,20,20-trimethyl-7-(1-methylpyridin-1-ium-2-yl)-9-oxa-11-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14,16,18-nonaene
CID 154007172
1,4-dimethyl-6-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridazin-1-ium;6-(9,10-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridazin-1-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium
CID 157492986
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860

Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline?
The IUPAC name of 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline (CID 140828053) is 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline.
What is the SMILES notation for 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline?
The canonical SMILES for 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline is Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1cccn[n+]1C.
What is the InChIKey of 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline?
The InChIKey is XNWDPODOEGOXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N3O/c1-13-9-10-16-19-15-7-4-3-6-14(15)12-22-21(19)25-20(16)18(13)17-8-5-11-23-24(17)2/h3-12H,1-2H3/q+1.
What are the key properties of 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline?
9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 326.38 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 140828053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).