5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene

C23H26F3N5+2 — CID 123757547

IUPAC5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene
SMILESCCCCc1cc[n+]2c(c1)-c1cccc3[n+]1C2C(CC)(CC)n1nc(C(F)(F)F)nc1-3
InChIInChI=1S/C23H26F3N5/c1-4-7-9-15-12-13-29-18(14-15)16-10-8-11-17-19-27-20(23(24,25)26)28-31(19)22(5-2,6-3)21(29)30(16)17/h8,10-14,21H,4-7,9H2,1-3H3/q+2
InChIKeyWYOKEPZEGIWTOC-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.44
Rot. Bonds5

About 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene

5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene (PubChem CID 123757547) has the molecular formula C23H26F3N5+2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene.

Molecular Properties

Compound Name5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene
PubChem CID123757547
Molecular FormulaC23H26F3N5+2
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene
SMILESCCCCc1cc[n+]2c(c1)-c1cccc3[n+]1C2C(CC)(CC)n1nc(C(F)(F)F)nc1-3
InChIInChI=1S/C23H26F3N5/c1-4-7-9-15-12-13-29-18(14-15)16-10-8-11-17-19-27-20(23(24,25)26)28-31(19)22(5-2,6-3)21(29)30(16)17/h8,10-14,21H,4-7,9H2,1-3H3/q+2
InChIKeyWYOKEPZEGIWTOC-UHFFFAOYSA-N
XLogP4.44
TPSA38.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene?
The IUPAC name of 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene (CID 123757547) is 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene.
What is the SMILES notation for 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene?
The canonical SMILES for 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene is CCCCc1cc[n+]2c(c1)-c1cccc3[n+]1C2C(CC)(CC)n1nc(C(F)(F)F)nc1-3.
What is the InChIKey of 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene?
The InChIKey is WYOKEPZEGIWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5/c1-4-7-9-15-12-13-29-18(14-15)16-10-8-11-17-19-27-20(23(24,25)26)28-31(19)22(5-2,6-3)21(29)30(16)17/h8,10-14,21H,4-7,9H2,1-3H3/q+2.
What are the key properties of 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene?
5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene has a molecular weight of 429.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene is sourced from PubChem (CID 123757547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).