2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene

C28H33FN+ — CID 123508289

IUPAC2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene
SMILESCCCCCc1cc2c(cc1F)C1(CC)CCC1(CC)[n+]1ccc3ccccc3c1-2
InChIInChI=1S/C28H33FN/c1-4-7-8-12-21-18-23-24(19-25(21)29)27(5-2)15-16-28(27,6-3)30-17-14-20-11-9-10-13-22(20)26(23)30/h9-11,13-14,17-19H,4-8,12,15-16H2,1-3H3/q+1
InChIKeyHYBBWJHPTPHWSO-UHFFFAOYSA-N
MW402.58 g/mol
LogP7.23
Rot. Bonds6

About 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene

2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene (PubChem CID 123508289) has the molecular formula C28H33FN+ and a molecular weight of 402.58 g/mol. Its IUPAC name is 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene.

Molecular Properties

Compound Name2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene
PubChem CID123508289
Molecular FormulaC28H33FN+
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene
SMILESCCCCCc1cc2c(cc1F)C1(CC)CCC1(CC)[n+]1ccc3ccccc3c1-2
InChIInChI=1S/C28H33FN/c1-4-7-8-12-21-18-23-24(19-25(21)29)27(5-2)15-16-28(27,6-3)30-17-14-20-11-9-10-13-22(20)26(23)30/h9-11,13-14,17-19H,4-8,12,15-16H2,1-3H3/q+1
InChIKeyHYBBWJHPTPHWSO-UHFFFAOYSA-N
XLogP7.23
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 57.23
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 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene?
The IUPAC name of 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene (CID 123508289) is 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene.
What is the SMILES notation for 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene?
The canonical SMILES for 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene is CCCCCc1cc2c(cc1F)C1(CC)CCC1(CC)[n+]1ccc3ccccc3c1-2.
What is the InChIKey of 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene?
The InChIKey is HYBBWJHPTPHWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN/c1-4-7-8-12-21-18-23-24(19-25(21)29)27(5-2)15-16-28(27,6-3)30-17-14-20-11-9-10-13-22(20)26(23)30/h9-11,13-14,17-19H,4-8,12,15-16H2,1-3H3/q+1.
What are the key properties of 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene?
2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene has a molecular weight of 402.58 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-8-fluoro-9-pentyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),6(11),7,9,13,15,17,19-octaene is sourced from PubChem (CID 123508289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).