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

C19H18N3+ — CID 160999273

IUPAC5-(2,5-dimethylphenyl)-6-methyl-4,12-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(C)c(-c2ncc3c([n+]2C)Cc2ccncc2-3)c1
InChIInChI=1S/C19H18N3/c1-12-4-5-13(2)15(8-12)19-21-11-17-16-10-20-7-6-14(16)9-18(17)22(19)3/h4-8,10-11H,9H2,1-3H3/q+1
InChIKeyCTPBIIASNPLKDM-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.16
Rot. Bonds1

About 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

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 (PubChem CID 160999273) has the molecular formula C19H18N3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-6-methyl-4,12-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID160999273
Molecular FormulaC19H18N3+
Molecular Weight288.37 g/mol
Exact Mass288.15
IUPAC Name5-(2,5-dimethylphenyl)-6-methyl-4,12-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(C)c(-c2ncc3c([n+]2C)Cc2ccncc2-3)c1
InChIInChI=1S/C19H18N3/c1-12-4-5-13(2)15(8-12)19-21-11-17-16-10-20-7-6-14(16)9-18(17)22(19)3/h4-8,10-11H,9H2,1-3H3/q+1
InChIKeyCTPBIIASNPLKDM-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(-c2ncc3c([n+]2C)Cc2ccncc2-3)c1.
What is the InChIKey of 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?
The InChIKey is CTPBIIASNPLKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3/c1-12-4-5-13(2)15(8-12)19-21-11-17-16-10-20-7-6-14(16)9-18(17)22(19)3/h4-8,10-11H,9H2,1-3H3/q+1.
What are the key properties of 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?
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 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-4,12-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 160999273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).