4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

C17H25N4+ — CID 123409904

IUPAC4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCCC1(C)CCn2nc(C(C)(C)C)nc2-c2cccc[n+]21
InChIInChI=1S/C17H25N4/c1-6-17(5)10-12-21-14(13-9-7-8-11-20(13)17)18-15(19-21)16(2,3)4/h7-9,11H,6,10,12H2,1-5H3/q+1
InChIKeyALUVWQYZRIAODQ-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.06
Rot. Bonds1

About 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (PubChem CID 123409904) has the molecular formula C17H25N4+ and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.

Molecular Properties

Compound Name4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
PubChem CID123409904
Molecular FormulaC17H25N4+
Molecular Weight285.42 g/mol
Exact Mass285.21
IUPAC Name4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCCC1(C)CCn2nc(C(C)(C)C)nc2-c2cccc[n+]21
InChIInChI=1S/C17H25N4/c1-6-17(5)10-12-21-14(13-9-7-8-11-20(13)17)18-15(19-21)16(2,3)4/h7-9,11H,6,10,12H2,1-5H3/q+1
InChIKeyALUVWQYZRIAODQ-UHFFFAOYSA-N
XLogP3.06
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
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 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The IUPAC name of 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (CID 123409904) is 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.
What is the SMILES notation for 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The canonical SMILES for 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is CCC1(C)CCn2nc(C(C)(C)C)nc2-c2cccc[n+]21.
What is the InChIKey of 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The InChIKey is ALUVWQYZRIAODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N4/c1-6-17(5)10-12-21-14(13-9-7-8-11-20(13)17)18-15(19-21)16(2,3)4/h7-9,11H,6,10,12H2,1-5H3/q+1.
What are the key properties of 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene has a molecular weight of 285.42 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is sourced from PubChem (CID 123409904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).