carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium

C13H21F7NO4S+ — CID 123774725

IUPACcarboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
SMILESC[N+](C)(CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H20F7NO4S/c1-21(2,9-10(22)23)6-3-4-7-26(24,25)8-5-11(14,12(15,16)17)13(18,19)20/h3-9H2,1-2H3/p+1
InChIKeyFRKAWJQPOFDNDH-UHFFFAOYSA-O
MW420.37 g/mol
LogP2.57
Rot. Bonds10

About carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium

carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium (PubChem CID 123774725) has the molecular formula C13H21F7NO4S+ and a molecular weight of 420.37 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
PubChem CID123774725
Molecular FormulaC13H21F7NO4S+
Molecular Weight420.37 g/mol
Exact Mass420.11
IUPAC Namecarboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
SMILESC[N+](C)(CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H20F7NO4S/c1-21(2,9-10(22)23)6-3-4-7-26(24,25)8-5-11(14,12(15,16)17)13(18,19)20/h3-9H2,1-2H3/p+1
InChIKeyFRKAWJQPOFDNDH-UHFFFAOYSA-O
XLogP2.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
CID 58901169
carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
CID 163324327
carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)azanium
CID 139596056
carboxymethyl-dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azanium
CID 87159188
carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfonylamino)propyl]azanium
CID 139597261
carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
CID 139596176
2-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutylamino]ethanol
CID 86696852
carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
CID 163324330
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193
carboxymethyl-(10-hydroxydecyl)-dimethylazanium
CID 54427738
4-aminobutyl-(carboxymethyl)-dimethylazanium
CID 151662160
carboxymethyl-docosyl-dimethylazanium
CID 21149404

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium (CID 123774725) is carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium is C[N+](C)(CCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
The InChIKey is FRKAWJQPOFDNDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20F7NO4S/c1-21(2,9-10(22)23)6-3-4-7-26(24,25)8-5-11(14,12(15,16)17)13(18,19)20/h3-9H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium?
carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium has a molecular weight of 420.37 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium is sourced from PubChem (CID 123774725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).