1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium

C23H19N2O+ — CID 140827648

IUPAC1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc4ccccc4cc23)[n+](C)n1
InChIInChI=1S/C23H19N2O/c1-14-8-10-18-19-12-16-6-4-5-7-17(16)13-21(19)26-23(18)22(14)20-11-9-15(2)24-25(20)3/h4-13H,1-3H3/q+1/i2D3
InChIKeyDFPVNHKQRCUGTI-BMSJAHLVSA-N
MW342.44 g/mol
LogP5.24
Rot. Bonds2

About 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium

1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium (PubChem CID 140827648) has the molecular formula C23H19N2O+ and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium.

Molecular Properties

Compound Name1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium
PubChem CID140827648
Molecular FormulaC23H19N2O+
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc4ccccc4cc23)[n+](C)n1
InChIInChI=1S/C23H19N2O/c1-14-8-10-18-19-12-16-6-4-5-7-17(16)13-21(19)26-23(18)22(14)20-11-9-15(2)24-25(20)3/h4-13H,1-3H3/q+1/i2D3
InChIKeyDFPVNHKQRCUGTI-BMSJAHLVSA-N
XLogP5.24
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium
CID 159804026
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline
CID 162213274
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium
CID 169032863
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium
CID 160653818
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium
CID 159003314
3-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium
CID 164756831

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium?
The IUPAC name of 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium (CID 140827648) is 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium.
What is the SMILES notation for 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium?
The canonical SMILES for 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium is [2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc4ccccc4cc23)[n+](C)n1.
What is the InChIKey of 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium?
The InChIKey is DFPVNHKQRCUGTI-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H19N2O/c1-14-8-10-18-19-12-16-6-4-5-7-17(16)13-21(19)26-23(18)22(14)20-11-9-15(2)24-25(20)3/h4-13H,1-3H3/q+1/i2D3.
What are the key properties of 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium?
1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium has a molecular weight of 342.44 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium is sourced from PubChem (CID 140827648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).