4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium

C21H36ClFN+ — CID 11421171

IUPAC4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium
SMILESCC[N+](CC)(CCCCCCCF)CCCCc1ccc(Cl)cc1
InChIInChI=1S/C21H36ClFN/c1-3-24(4-2,18-10-7-5-6-9-17-23)19-11-8-12-20-13-15-21(22)16-14-20/h13-16H,3-12,17-19H2,1-2H3/q+1
InChIKeyXYZOBEUZSPIFRV-UHFFFAOYSA-N
MW356.98 g/mol
LogP6.44
Rot. Bonds14

About 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium

4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium (PubChem CID 11421171) has the molecular formula C21H36ClFN+ and a molecular weight of 356.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium.

Molecular Properties

Compound Name4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium
PubChem CID11421171
Molecular FormulaC21H36ClFN+
Molecular Weight356.98 g/mol
Exact Mass356.25
IUPAC Name4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium
SMILESCC[N+](CC)(CCCCCCCF)CCCCc1ccc(Cl)cc1
InChIInChI=1S/C21H36ClFN/c1-3-24(4-2,18-10-7-5-6-9-17-23)19-11-8-12-20-13-15-21(22)16-14-20/h13-16H,3-12,17-19H2,1-2H3/q+1
InChIKeyXYZOBEUZSPIFRV-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.98
LogP ≤ 56.44
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium?
The IUPAC name of 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium (CID 11421171) is 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium.
What is the SMILES notation for 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium?
The canonical SMILES for 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium is CC[N+](CC)(CCCCCCCF)CCCCc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium?
The InChIKey is XYZOBEUZSPIFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36ClFN/c1-3-24(4-2,18-10-7-5-6-9-17-23)19-11-8-12-20-13-15-21(22)16-14-20/h13-16H,3-12,17-19H2,1-2H3/q+1.
What are the key properties of 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium?
4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium has a molecular weight of 356.98 g/mol, XLogP of 6.44, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)butyl-diethyl-(7-fluoroheptyl)azanium is sourced from PubChem (CID 11421171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).