1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium

C29H25N2+ — CID 58991395

IUPAC1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium
SMILESCc1ccccc1-c1c(-c2ccccc2)nc(-c2cccc3ccccc23)c(C)[n+]1C
InChIInChI=1S/C29H25N2/c1-20-12-7-9-17-24(20)29-28(23-14-5-4-6-15-23)30-27(21(2)31(29)3)26-19-11-16-22-13-8-10-18-25(22)26/h4-19H,1-3H3/q+1
InChIKeyTWUCHLJPFKYGIF-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.68
Rot. Bonds3

About 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium

1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium (PubChem CID 58991395) has the molecular formula C29H25N2+ and a molecular weight of 401.53 g/mol. Its IUPAC name is 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium
PubChem CID58991395
Molecular FormulaC29H25N2+
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Name1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium
SMILESCc1ccccc1-c1c(-c2ccccc2)nc(-c2cccc3ccccc23)c(C)[n+]1C
InChIInChI=1S/C29H25N2/c1-20-12-7-9-17-24(20)29-28(23-14-5-4-6-15-23)30-27(21(2)31(29)3)26-19-11-16-22-13-8-10-18-25(22)26/h4-19H,1-3H3/q+1
InChIKeyTWUCHLJPFKYGIF-UHFFFAOYSA-N
XLogP6.68
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.68
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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Related Compounds

1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium
CID 58991449
1,2-dimethyl-6-(2-methylphenyl)-3-(3-methylphenyl)-5-phenylpyrazin-1-ium
CID 58991414
3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium
CID 58991398
5-(9,9-dimethylfluoren-2-yl)-2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-naphthalen-1-ylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
CID 157205318
2,6-dimethyl-3-(2-methylphenyl)-5-naphthalen-1-ylpyrazine
CID 145390440
1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
CID 58991462
2-(2-methylphenyl)-4,6-bis(3-naphthalen-1-ylphenyl)pyrimidine
CID 123694324
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
5-methyl-4-naphthalen-1-yl-2-phenyl-1,3-oxazole
CID 42611623
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
2-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 168731887
1-(2-methylphenyl)-2-phenylnaphthalene
CID 101418577

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium?
The IUPAC name of 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium (CID 58991395) is 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium.
What is the SMILES notation for 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium?
The canonical SMILES for 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium is Cc1ccccc1-c1c(-c2ccccc2)nc(-c2cccc3ccccc23)c(C)[n+]1C.
What is the InChIKey of 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium?
The InChIKey is TWUCHLJPFKYGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2/c1-20-12-7-9-17-24(20)29-28(23-14-5-4-6-15-23)30-27(21(2)31(29)3)26-19-11-16-22-13-8-10-18-25(22)26/h4-19H,1-3H3/q+1.
What are the key properties of 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium?
1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium has a molecular weight of 401.53 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium is sourced from PubChem (CID 58991395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).