8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene

C19H27N4+ — CID 123927959

IUPAC8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene
SMILESCCC12C=CC1(CC)[n+]1ccccc1C1=NC(C(C)(C)C)NN12
InChIInChI=1S/C19H27N4/c1-6-18-11-12-19(18,7-2)23-15(14-10-8-9-13-22(14)18)20-16(21-23)17(3,4)5/h8-13,16,21H,6-7H2,1-5H3/q+1
InChIKeyZNCBVFPICGYXJX-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.75
Rot. Bonds2

About 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene

8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene (PubChem CID 123927959) has the molecular formula C19H27N4+ and a molecular weight of 311.45 g/mol. Its IUPAC name is 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene.

Molecular Properties

Compound Name8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene
PubChem CID123927959
Molecular FormulaC19H27N4+
Molecular Weight311.45 g/mol
Exact Mass311.22
IUPAC Name8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene
SMILESCCC12C=CC1(CC)[n+]1ccccc1C1=NC(C(C)(C)C)NN12
InChIInChI=1S/C19H27N4/c1-6-18-11-12-19(18,7-2)23-15(14-10-8-9-13-22(14)18)20-16(21-23)17(3,4)5/h8-13,16,21H,6-7H2,1-5H3/q+1
InChIKeyZNCBVFPICGYXJX-UHFFFAOYSA-N
XLogP2.75
TPSA31.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene?
The IUPAC name of 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene (CID 123927959) is 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene.
What is the SMILES notation for 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene?
The canonical SMILES for 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene is CCC12C=CC1(CC)[n+]1ccccc1C1=NC(C(C)(C)C)NN12.
What is the InChIKey of 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene?
The InChIKey is ZNCBVFPICGYXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N4/c1-6-18-11-12-19(18,7-2)23-15(14-10-8-9-13-22(14)18)20-16(21-23)17(3,4)5/h8-13,16,21H,6-7H2,1-5H3/q+1.
What are the key properties of 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene?
8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene has a molecular weight of 311.45 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,5-diethyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,9,11,13-pentaene is sourced from PubChem (CID 123927959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).