4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C19H18N3+ — CID 159935272

IUPAC4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc2c(n1)Cc1nc(-c3ccccc3C)[n+](C)cc1-2
InChIInChI=1S/C19H18N3/c1-12-6-4-5-7-14(12)19-21-18-10-17-15(9-8-13(2)20-17)16(18)11-22(19)3/h4-9,11H,10H2,1-3H3/q+1
InChIKeyXNCFXQRSZXDJSB-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.16
Rot. Bonds1

About 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 159935272) has the molecular formula C19H18N3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID159935272
Molecular FormulaC19H18N3+
Molecular Weight288.37 g/mol
Exact Mass288.15
IUPAC Name4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc2c(n1)Cc1nc(-c3ccccc3C)[n+](C)cc1-2
InChIInChI=1S/C19H18N3/c1-12-6-4-5-7-14(12)19-21-18-10-17-15(9-8-13(2)20-17)16(18)11-22(19)3/h4-9,11H,10H2,1-3H3/q+1
InChIKeyXNCFXQRSZXDJSB-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 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Related Compounds

3-methyl-2-(2-methylphenyl)quinazolin-3-ium
CID 123266247
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
3,6,8,9-tetramethyl-2-(2-methylphenyl)benzo[h]quinazolin-3-ium
CID 158471309
3,5-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-3-ium
CID 157469544
2,6,7-trimethyl-9H-indeno[2,1-b]pyridine
CID 59560989
5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium
CID 172534817
5,13-dimethyl-4-(2-methylphenyl)-4,12-diaza-5-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,5,7,11(16),12,14-heptaene
CID 158512896
2,5-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9H-indeno[2,1-b]pyridine
CID 159754934
12-[2,6-di(propan-2-yl)phenyl]-5,14-dimethyl-13-(2-methylphenyl)-6,12-diaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15),13-heptaene
CID 158505388
6-cyclopentyl-3-methyl-2-(2-methylphenyl)-5H-indeno[1,2-d]pyrimidin-3-ium;5,11-dimethyl-4-(2-methylphenyl)-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-methyl-4-(2-methylphenyl)-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-methyl-4-(2-methylphenyl)-11-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;11-methyl-12-(2-methylphenyl)-3-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;11-methyl-12-(2-methylphenyl)-4-aza-11-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 158626258
8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 140829946
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

Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 159935272) is 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is Cc1ccc2c(n1)Cc1nc(-c3ccccc3C)[n+](C)cc1-2.
What is the InChIKey of 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is XNCFXQRSZXDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3/c1-12-6-4-5-7-14(12)19-21-18-10-17-15(9-8-13(2)20-17)16(18)11-22(19)3/h4-9,11H,10H2,1-3H3/q+1.
What are the key properties of 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-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 4,11-dimethyl-5-(2-methylphenyl)-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 159935272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).