6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C19H18N3+ — CID 159715529

IUPAC6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1ccc(C)c(-c2c3c(nc[n+]2C)-c2ccncc2C3)c1
InChIInChI=1S/C19H18N3/c1-12-4-5-13(2)16(8-12)19-17-9-14-10-20-7-6-15(14)18(17)21-11-22(19)3/h4-8,10-11H,9H2,1-3H3/q+1
InChIKeyMVSHLJWLLLGZMG-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.16
Rot. Bonds1

About 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 159715529) has the molecular formula C19H18N3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID159715529
Molecular FormulaC19H18N3+
Molecular Weight288.37 g/mol
Exact Mass288.15
IUPAC Name6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1ccc(C)c(-c2c3c(nc[n+]2C)-c2ccncc2C3)c1
InChIInChI=1S/C19H18N3/c1-12-4-5-13(2)16(8-12)19-17-9-14-10-20-7-6-15(14)18(17)21-11-22(19)3/h4-8,10-11H,9H2,1-3H3/q+1
InChIKeyMVSHLJWLLLGZMG-UHFFFAOYSA-N
XLogP3.16
TPSA29.66 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 ≤ 53.16
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

5-methyl-6-(2,3,5-trimethylphenyl)-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157214923
4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123191467
7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 159757647
6-cyclopentyl-4-(2,5-dimethylphenyl)-3-methyl-5H-indeno[1,2-d]pyrimidin-3-ium;6-(2,5-dimethylphenyl)-5,11-dimethyl-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;6-(2,5-dimethylphenyl)-5-methyl-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;6-(2,5-dimethylphenyl)-5-methyl-11-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-(2,5-dimethylphenyl)-11-methyl-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;10-(2,5-dimethylphenyl)-11-methyl-4-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;3-methyl-4-(2,3,5-trimethylphenyl)-5H-indeno[1,2-d]pyrimidin-3-ium
CID 157463699
5-(2,5-dimethylphenyl)-6-methyl-4,12-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 160999273
3,4,8-trimethyl-5H-indeno[1,2-b]pyridine
CID 157341186
2-(2,4-dimethylphenyl)-1-methylpyrazin-1-ium
CID 171746802
1-(2,5-dimethylphenyl)-2,9-phenanthroline
CID 67025184
4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 161000096
3-methyl-7-(1,3,5-triazin-2-yl)-4-(2,3,5-trimethylphenyl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 161128615
4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
CID 123283178
8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine
CID 159140771

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 159715529) is 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1ccc(C)c(-c2c3c(nc[n+]2C)-c2ccncc2C3)c1.
What is the InChIKey of 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is MVSHLJWLLLGZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3/c1-12-4-5-13(2)16(8-12)19-17-9-14-10-20-7-6-15(14)18(17)21-11-22(19)3/h4-8,10-11H,9H2,1-3H3/q+1.
What are the key properties of 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 288.37 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 159715529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).