carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium

C13H22F7N2O4S+ — CID 58901169

IUPACcarboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)CCCC(F)(C(F)(F)F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H21F7N2O4S/c1-22(2,9-10(23)24)7-4-6-21-27(25,26)8-3-5-11(14,12(15,16)17)13(18,19)20/h21H,3-9H2,1-2H3/p+1
InChIKeyGASGROTWKDRDAG-UHFFFAOYSA-O
MW435.38 g/mol
LogP2.07
Rot. Bonds11

About carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium

carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium (PubChem CID 58901169) has the molecular formula C13H22F7N2O4S+ and a molecular weight of 435.38 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
PubChem CID58901169
Molecular FormulaC13H22F7N2O4S+
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Namecarboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)CCCC(F)(C(F)(F)F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C13H21F7N2O4S/c1-22(2,9-10(23)24)7-4-6-21-27(25,26)8-3-5-11(14,12(15,16)17)13(18,19)20/h21H,3-9H2,1-2H3/p+1
InChIKeyGASGROTWKDRDAG-UHFFFAOYSA-O
XLogP2.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
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-methylpentyl)sulfonylamino]propyl]azanium
CID 87159188
N,N-dimethyl-3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propan-1-amine oxide
CID 58901153
carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
CID 139596176
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
2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
CID 159285219
carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
CID 123774725
4,5,5,5-tetrafluoro-N-[3-(hydroxyamino)propyl]-4-(trifluoromethyl)pentane-1-sulfonamide
CID 88943864
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193
carboxymethyl-dimethyl-(4,4,5,5,5-pentafluoropentyl)azanium
CID 163324327
2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
CID 58419097
carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
CID 58419012
carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
CID 163324330

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium (CID 58901169) is carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium is C[N+](C)(CCCNS(=O)(=O)CCCC(F)(C(F)(F)F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium?
The InChIKey is GASGROTWKDRDAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21F7N2O4S/c1-22(2,9-10(23)24)7-4-6-21-27(25,26)8-3-5-11(14,12(15,16)17)13(18,19)20/h21H,3-9H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium?
carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium has a molecular weight of 435.38 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium is sourced from PubChem (CID 58901169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).