2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium

C24H21N2O+ — CID 169032863

IUPAC2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)c(C)cc3c2oc2cc4ccccc4cc23)cn1
InChIInChI=1S/C24H21N2O/c1-14-9-20-19-10-17-7-5-6-8-18(17)11-22(19)27-24(20)23(16(14)3)21-12-25-15(2)13-26(21)4/h5-13H,1-4H3/q+1
InChIKeyWNGGJCJGPJCOQH-UHFFFAOYSA-N
MW353.45 g/mol
LogP5.55
Rot. Bonds1

About 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium

2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium (PubChem CID 169032863) has the molecular formula C24H21N2O+ and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium.

Molecular Properties

Compound Name2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium
PubChem CID169032863
Molecular FormulaC24H21N2O+
Molecular Weight353.45 g/mol
Exact Mass353.16
IUPAC Name2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)c(C)cc3c2oc2cc4ccccc4cc23)cn1
InChIInChI=1S/C24H21N2O/c1-14-9-20-19-10-17-7-5-6-8-18(17)11-22(19)27-24(20)23(16(14)3)21-12-25-15(2)13-26(21)4/h5-13H,1-4H3/q+1
InChIKeyWNGGJCJGPJCOQH-UHFFFAOYSA-N
XLogP5.55
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium with MolForge

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Related Compounds

1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrazin-1-ium;2-(7,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium;bis(2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium);1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrazin-1-ium
CID 162214400
1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazin-1-ium;2-(9,10-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyrazin-1-ium;2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyrazin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrimidin-1-ium
CID 161383879
1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 140828026
1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium
CID 176822673
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium
CID 140827648
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
2-methyl-3-(6-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)isoquinolin-2-ium
CID 176787840
2-(1,5-dimethylpyrazin-1-ium-2-yl)-3-methylphenanthridine
CID 153102145
2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140802292
4-(3,5-dimethylphenyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium;4-(3,5-dimethylphenyl)-6-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylpyrimidin-1-ium;4-(2,6-dimethyl-4-pyridinyl)-6-(7-fluoro-2-methyldibenzofuran-3-yl)-1-methylpyrimidin-1-ium
CID 157055471
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium?
The IUPAC name of 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium (CID 169032863) is 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium.
What is the SMILES notation for 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium?
The canonical SMILES for 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium is Cc1c[n+](C)c(-c2c(C)c(C)cc3c2oc2cc4ccccc4cc23)cn1.
What is the InChIKey of 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium?
The InChIKey is WNGGJCJGPJCOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N2O/c1-14-9-20-19-10-17-7-5-6-8-18(17)11-22(19)27-24(20)23(16(14)3)21-12-25-15(2)13-26(21)4/h5-13H,1-4H3/q+1.
What are the key properties of 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium?
2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium has a molecular weight of 353.45 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium is sourced from PubChem (CID 169032863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).