4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene

C18H16N3+ — CID 140889698

IUPAC4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
SMILESCc1ccccc1-c1c2c(cc[n+]1C)nc1ccccn12
InChIInChI=1S/C18H16N3/c1-13-7-3-4-8-14(13)17-18-15(10-12-20(17)2)19-16-9-5-6-11-21(16)18/h3-12H,1-2H3/q+1
InChIKeyYBEACHHNCXWARP-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.29
Rot. Bonds1

About 4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene

4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene (PubChem CID 140889698) has the molecular formula C18H16N3+ and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene.

Molecular Properties

Compound Name4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
PubChem CID140889698
Molecular FormulaC18H16N3+
Molecular Weight274.35 g/mol
Exact Mass274.13
IUPAC Name4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
SMILESCc1ccccc1-c1c2c(cc[n+]1C)nc1ccccn12
InChIInChI=1S/C18H16N3/c1-13-7-3-4-8-14(13)17-18-15(10-12-20(17)2)19-16-9-5-6-11-21(16)18/h3-12H,1-2H3/q+1
InChIKeyYBEACHHNCXWARP-UHFFFAOYSA-N
XLogP3.29
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.29
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

9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889679
9-methylpyrido[1,2-a]benzimidazole-8-carbaldehyde
CID 11264284
14,17-dimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 140871342
2,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium
CID 123379683
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-methyl-8-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889717
2-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine;hydrochloride
CID 154583974
3-methyl-2-(2-methylphenyl)quinazolin-3-ium
CID 123266247
2-(2-methylphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 6991926
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
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
21-methyl-20-(2-methylphenyl)-14,17-diaza-21-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13,15,17,19(24),20,22-undecaene
CID 140861395

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene?
The IUPAC name of 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) is 4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene.
What is the SMILES notation for 4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene?
The canonical SMILES for 4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene is Cc1ccccc1-c1c2c(cc[n+]1C)nc1ccccn12.
What is the InChIKey of 4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene?
The InChIKey is YBEACHHNCXWARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3/c1-13-7-3-4-8-14(13)17-18-15(10-12-20(17)2)19-16-9-5-6-11-21(16)18/h3-12H,1-2H3/q+1.
What are the key properties of 4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene?
4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene has a molecular weight of 274.35 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene is sourced from PubChem (CID 140889698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).