6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium

C50H65N3O2+2 — CID 123348244

About 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium

6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium (PubChem CID 123348244) has the molecular formula C50H65N3O2+2 and a molecular weight of 740.09 g/mol. Its IUPAC name is 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium.

Molecular Properties

• Compound Name: 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium
• PubChem CID: 123348244
• Molecular Formula: C50H65N3O2+2
• Molecular Weight: 740.09 g/mol
• Exact Mass: 739.51
• IUPAC Name: 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium
• SMILES: CC[N+](O)(CC)CCCCCCC1(CCCCCC[N+](O)(CC)CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)nc3)cc21
• InChI: InChI=1S/C50H65N3O2/c1-5-52(54,6-2)35-21-11-9-19-33-50(34-20-10-12-22-36-53(55,7-3)8-4)47-37-42(40-23-15-13-16-24-40)27-30-45(47)46-31-28-43(38-48(46)50)44-29-32-49(51-39-44)41-25-17-14-18-26-41/h13-18,23-32,37-39,54-55H,5-12,19-22,33-36H2,1-4H3/q+2
• InChIKey: FZDOOHIXZPWHPS-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.09
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium?

The IUPAC name of 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium (CID 123348244) is 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium.

What is the SMILES notation for 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium?

The canonical SMILES for 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium is CC[N+](O)(CC)CCCCCCC1(CCCCCC[N+](O)(CC)CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)nc3)cc21.

What is the InChIKey of 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium?

The InChIKey is FZDOOHIXZPWHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N3O2/c1-5-52(54,6-2)35-21-11-9-19-33-50(34-20-10-12-22-36-53(55,7-3)8-4)47-37-42(40-23-15-13-16-24-40)27-30-45(47)46-31-28-43(38-48(46)50)44-29-32-49(51-39-44)41-25-17-14-18-26-41/h13-18,23-32,37-39,54-55H,5-12,19-22,33-36H2,1-4H3/q+2.

What are the key properties of 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium?

6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium has a molecular weight of 740.09 g/mol, XLogP of 12.74, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium is sourced from PubChem (CID 123348244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).