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

C19H17N2+ — CID 159164422

IUPAC6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1ccccc1-c1ccc2c([n+]1C)Cc1ncccc1-2
InChIInChI=1S/C19H17N2/c1-13-6-3-4-7-14(13)18-10-9-16-15-8-5-11-20-17(15)12-19(16)21(18)2/h3-11H,12H2,1-2H3/q+1
InChIKeyDZYJUDPXGDOLRL-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.45
Rot. Bonds1

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

6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 159164422) has the molecular formula C19H17N2+ and a molecular weight of 273.36 g/mol. Its IUPAC name is 6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID159164422
Molecular FormulaC19H17N2+
Molecular Weight273.36 g/mol
Exact Mass273.14
IUPAC Name6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1ccccc1-c1ccc2c([n+]1C)Cc1ncccc1-2
InChIInChI=1S/C19H17N2/c1-13-6-3-4-7-14(13)18-10-9-16-15-8-5-11-20-17(15)12-19(16)21(18)2/h3-11H,12H2,1-2H3/q+1
InChIKeyDZYJUDPXGDOLRL-UHFFFAOYSA-N
XLogP3.45
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 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) is 6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1ccccc1-c1ccc2c([n+]1C)Cc1ncccc1-2.
What is the InChIKey of 6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is DZYJUDPXGDOLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2/c1-13-6-3-4-7-14(13)18-10-9-16-15-8-5-11-20-17(15)12-19(16)21(18)2/h3-11H,12H2,1-2H3/q+1.
What are the key properties of 6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 273.36 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 159164422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).