9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene

C20H23N4+ — CID 123802092

IUPAC9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene
SMILESCCC1(CC)C=CN2NC(c3ccccc3)N=C2c2cccc[n+]21
InChIInChI=1S/C20H23N4/c1-3-20(4-2)13-15-24-19(17-12-8-9-14-23(17)20)21-18(22-24)16-10-6-5-7-11-16/h5-15,18,22H,3-4H2,1-2H3/q+1
InChIKeyKUWBDRFURQJZRE-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.28
Rot. Bonds3

About 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene

9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene (PubChem CID 123802092) has the molecular formula C20H23N4+ and a molecular weight of 319.43 g/mol. Its IUPAC name is 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene.

Molecular Properties

Compound Name9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene
PubChem CID123802092
Molecular FormulaC20H23N4+
Molecular Weight319.43 g/mol
Exact Mass319.19
IUPAC Name9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene
SMILESCCC1(CC)C=CN2NC(c3ccccc3)N=C2c2cccc[n+]21
InChIInChI=1S/C20H23N4/c1-3-20(4-2)13-15-24-19(17-12-8-9-14-23(17)20)21-18(22-24)16-10-6-5-7-11-16/h5-15,18,22H,3-4H2,1-2H3/q+1
InChIKeyKUWBDRFURQJZRE-UHFFFAOYSA-N
XLogP3.28
TPSA31.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene?
The IUPAC name of 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene (CID 123802092) is 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene.
What is the SMILES notation for 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene?
The canonical SMILES for 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene is CCC1(CC)C=CN2NC(c3ccccc3)N=C2c2cccc[n+]21.
What is the InChIKey of 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene?
The InChIKey is KUWBDRFURQJZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4/c1-3-20(4-2)13-15-24-19(17-12-8-9-14-23(17)20)21-18(22-24)16-10-6-5-7-11-16/h5-15,18,22H,3-4H2,1-2H3/q+1.
What are the key properties of 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene?
9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene has a molecular weight of 319.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-4-phenyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,7,10,12-pentaene is sourced from PubChem (CID 123802092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).