5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene

C19H18N3+ — CID 140889709

IUPAC5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene
SMILESCc1ccc(-c2cc3nc4ccccn4c3c[n+]2C)c(C)c1
InChIInChI=1S/C19H18N3/c1-13-7-8-15(14(2)10-13)17-11-16-18(12-21(17)3)22-9-5-4-6-19(22)20-16/h4-12H,1-3H3/q+1
InChIKeyRIEDMMSSHGOGTE-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.60
Rot. Bonds1

About 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene

5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene (PubChem CID 140889709) has the molecular formula C19H18N3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene
PubChem CID140889709
Molecular FormulaC19H18N3+
Molecular Weight288.37 g/mol
Exact Mass288.15
IUPAC Name5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene
SMILESCc1ccc(-c2cc3nc4ccccn4c3c[n+]2C)c(C)c1
InChIInChI=1S/C19H18N3/c1-13-7-8-15(14(2)10-13)17-11-16-18(12-21(17)3)22-9-5-4-6-19(22)20-16/h4-12H,1-3H3/q+1
InChIKeyRIEDMMSSHGOGTE-UHFFFAOYSA-N
XLogP3.60
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.60
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

7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methylpyrido[1,2-a]benzimidazole;7-(1,5-dimethylpyridin-1-ium-2-yl)-8-methylpyrido[1,2-a]benzimidazole;8-methyl-7-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole;8-methyl-7-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 159829117
7-methyl-8-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889717
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methylpyrido[1,2-a]benzimidazole;8-[4-(2,2-dimethylpropyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methylpyrido[1,2-a]benzimidazole;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methylpyrido[1,2-a]benzimidazole;7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]pyrido[1,2-a]benzimidazole;7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 158720676
5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 140889657
7-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-6-methylpyrido[1,2-a]benzimidazole;7-[4-(2,2-dimethylpropyl)-1,5-dimethylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole;7-(1,4-dimethylpyridin-1-ium-2-yl)-6-methylpyrido[1,2-a]benzimidazole;6-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]pyrido[1,2-a]benzimidazole
CID 161141863
7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole
CID 140889661
9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889679
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 140889698
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 157469927

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene?
The IUPAC name of 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene (CID 140889709) is 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene?
The canonical SMILES for 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene is Cc1ccc(-c2cc3nc4ccccn4c3c[n+]2C)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene?
The InChIKey is RIEDMMSSHGOGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3/c1-13-7-8-15(14(2)10-13)17-11-16-18(12-21(17)3)22-9-5-4-6-19(22)20-16/h4-12H,1-3H3/q+1.
What are the key properties of 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene?
5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene has a molecular weight of 288.37 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene is sourced from PubChem (CID 140889709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).