11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene

C36H49FN+ — CID 123639173

IUPAC11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene
SMILESCCCCCC1(C)C(C)(C)c2cc3c(c(F)c2C1(C)C)C(CC)C(CC)(CC)[n+]1cc2ccccc2cc1-3
InChIInChI=1S/C36H49FN/c1-10-14-17-20-35(9)33(5,6)28-22-26-29-21-24-18-15-16-19-25(24)23-38(29)36(12-3,13-4)27(11-2)30(26)32(37)31(28)34(35,7)8/h15-16,18-19,21-23,27H,10-14,17,20H2,1-9H3/q+1
InChIKeyZICQYKWIDUTMFP-UHFFFAOYSA-N
MW514.79 g/mol
LogP10.11
Rot. Bonds7

About 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene

11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene (PubChem CID 123639173) has the molecular formula C36H49FN+ and a molecular weight of 514.79 g/mol. Its IUPAC name is 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene.

Molecular Properties

Compound Name11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene
PubChem CID123639173
Molecular FormulaC36H49FN+
Molecular Weight514.79 g/mol
Exact Mass514.38
IUPAC Name11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene
SMILESCCCCCC1(C)C(C)(C)c2cc3c(c(F)c2C1(C)C)C(CC)C(CC)(CC)[n+]1cc2ccccc2cc1-3
InChIInChI=1S/C36H49FN/c1-10-14-17-20-35(9)33(5,6)28-22-26-29-21-24-18-15-16-19-25(24)23-38(29)36(12-3,13-4)27(11-2)30(26)32(37)31(28)34(35,7)8/h15-16,18-19,21-23,27H,10-14,17,20H2,1-9H3/q+1
InChIKeyZICQYKWIDUTMFP-UHFFFAOYSA-N
XLogP10.11
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene?
The IUPAC name of 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene (CID 123639173) is 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene.
What is the SMILES notation for 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene?
The canonical SMILES for 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene is CCCCCC1(C)C(C)(C)c2cc3c(c(F)c2C1(C)C)C(CC)C(CC)(CC)[n+]1cc2ccccc2cc1-3.
What is the InChIKey of 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene?
The InChIKey is ZICQYKWIDUTMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN/c1-10-14-17-20-35(9)33(5,6)28-22-26-29-21-24-18-15-16-19-25(24)23-38(29)36(12-3,13-4)27(11-2)30(26)32(37)31(28)34(35,7)8/h15-16,18-19,21-23,27H,10-14,17,20H2,1-9H3/q+1.
What are the key properties of 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene?
11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene has a molecular weight of 514.79 g/mol, XLogP of 10.11, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,12-triethyl-9-fluoro-5,5,6,7,7-pentamethyl-6-pentyl-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene is sourced from PubChem (CID 123639173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).