2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene

C16H20F3N4+ — CID 123454799

IUPAC2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene
SMILESCCC12CCC1(CC)[n+]1ccccc1C1=NC(C(F)(F)F)NN12
InChIInChI=1S/C16H20F3N4/c1-3-14-8-9-15(14,4-2)23-12(11-7-5-6-10-22(11)14)20-13(21-23)16(17,18)19/h5-7,10,13,21H,3-4,8-9H2,1-2H3/q+1
InChIKeySXPOMNSFSOFJQI-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.49
Rot. Bonds2

About 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene

2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene (PubChem CID 123454799) has the molecular formula C16H20F3N4+ and a molecular weight of 325.36 g/mol. Its IUPAC name is 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene.

Molecular Properties

Compound Name2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene
PubChem CID123454799
Molecular FormulaC16H20F3N4+
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene
SMILESCCC12CCC1(CC)[n+]1ccccc1C1=NC(C(F)(F)F)NN12
InChIInChI=1S/C16H20F3N4/c1-3-14-8-9-15(14,4-2)23-12(11-7-5-6-10-22(11)14)20-13(21-23)16(17,18)19/h5-7,10,13,21H,3-4,8-9H2,1-2H3/q+1
InChIKeySXPOMNSFSOFJQI-UHFFFAOYSA-N
XLogP2.49
TPSA31.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.49
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 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene?
The IUPAC name of 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene (CID 123454799) is 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene.
What is the SMILES notation for 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene?
The canonical SMILES for 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene is CCC12CCC1(CC)[n+]1ccccc1C1=NC(C(F)(F)F)NN12.
What is the InChIKey of 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene?
The InChIKey is SXPOMNSFSOFJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N4/c1-3-14-8-9-15(14,4-2)23-12(11-7-5-6-10-22(11)14)20-13(21-23)16(17,18)19/h5-7,10,13,21H,3-4,8-9H2,1-2H3/q+1.
What are the key properties of 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene?
2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene has a molecular weight of 325.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene is sourced from PubChem (CID 123454799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).