diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid

C22H41FNO3S+ — CID 88732741

IUPACdiethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(F)cc1.CS(=O)(=O)O
InChIInChI=1S/C21H37FN.CH4O3S/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20;1-5(2,3)4/h14-17H,4-13,18-19H2,1-3H3;1H3,(H,2,3,4)/q+1;
InChIKeyLBFYYSVPNRLLTN-UHFFFAOYSA-N
MW418.64 g/mol
LogP5.48
Rot. Bonds13

About diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid

diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid (PubChem CID 88732741) has the molecular formula C22H41FNO3S+ and a molecular weight of 418.64 g/mol. Its IUPAC name is diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid.

Molecular Properties

Compound Namediethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid
PubChem CID88732741
Molecular FormulaC22H41FNO3S+
Molecular Weight418.64 g/mol
Exact Mass418.28
IUPAC Namediethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(F)cc1.CS(=O)(=O)O
InChIInChI=1S/C21H37FN.CH4O3S/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20;1-5(2,3)4/h14-17H,4-13,18-19H2,1-3H3;1H3,(H,2,3,4)/q+1;
InChIKeyLBFYYSVPNRLLTN-UHFFFAOYSA-N
XLogP5.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)ethanol;sulfuric acid;tetrabutylazanium
CID 175503774
diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium
CID 12951761
diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene
CID 176697815
triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
CID 19907413
3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide
CID 12951769
diethyl-hexyl-(3-phenylpropyl)azanium bromide
CID 12951746
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
(4-hexylphenyl)methanesulfonic acid
CID 87108805
1-hexadecyl-4-(sulfosulfanylmethyl)benzene
CID 172754890
1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid?
The IUPAC name of diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid (CID 88732741) is diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid.
What is the SMILES notation for diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid?
The canonical SMILES for diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid is CCCCCCC[N+](CC)(CC)CCCCc1ccc(F)cc1.CS(=O)(=O)O.
What is the InChIKey of diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid?
The InChIKey is LBFYYSVPNRLLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN.CH4O3S/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20;1-5(2,3)4/h14-17H,4-13,18-19H2,1-3H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid?
diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid has a molecular weight of 418.64 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid is sourced from PubChem (CID 88732741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).