5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C19H18N3+ — CID 158322913

IUPAC5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(C)c(-c2cnc3c([n+]2C)Cc2ncccc2-3)c1
InChIInChI=1S/C19H18N3/c1-12-6-7-13(2)15(9-12)18-11-21-19-14-5-4-8-20-16(14)10-17(19)22(18)3/h4-9,11H,10H2,1-3H3/q+1
InChIKeyNRDICQRGZZTBLI-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.16
Rot. Bonds1

About 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 158322913) has the molecular formula C19H18N3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID158322913
Molecular FormulaC19H18N3+
Molecular Weight288.37 g/mol
Exact Mass288.15
IUPAC Name5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(C)c(-c2cnc3c([n+]2C)Cc2ncccc2-3)c1
InChIInChI=1S/C19H18N3/c1-12-6-7-13(2)15(9-12)18-11-21-19-14-5-4-8-20-16(14)10-17(19)22(18)3/h4-9,11H,10H2,1-3H3/q+1
InChIKeyNRDICQRGZZTBLI-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'}

Analyze 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159164422
1-methyl-2-(2-methylphenyl)-8-(2-methylpropyl)-9H-indeno[1,2-b]pyrazin-1-ium
CID 158322918
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
2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)
CID 163471923
3,4-dimethyl-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 159070355
6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine
CID 160701759
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
11-methyl-12-(2,3,5-trimethylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 158489946
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
6,11-dimethyl-5-(2-methylphenyl)-4,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4,11-dimethyl-5-(2,3,5-trimethylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;6-methyl-5-(2-methylphenyl)-4,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;6-methyl-5-(2-methylphenyl)-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methyl-2-(2-methylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium;4-methyl-5-(2,3,5-trimethylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2,3,5-trimethylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2,3,5-trimethylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2,3,5-trimethylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 159604034
1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium
CID 159022015
3-methyl-4H-thiopyrano[3,2-b]pyridine
CID 143590965

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 158322913) is 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is Cc1ccc(C)c(-c2cnc3c([n+]2C)Cc2ncccc2-3)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is NRDICQRGZZTBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3/c1-12-6-7-13(2)15(9-12)18-11-21-19-14-5-4-8-20-16(14)10-17(19)22(18)3/h4-9,11H,10H2,1-3H3/q+1.
What are the key properties of 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-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 5-(2,5-dimethylphenyl)-6-methyl-3,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 158322913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).