2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate

C17H29F7N2O4S — CID 58419097

IUPAC2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
SMILESCC(F)(CC(CCCCS(=O)(=O)NCCC[N+](C)(C)CC(=O)[O-])C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H29F7N2O4S/c1-15(18,17(22,23)24)11-13(16(19,20)21)7-4-5-10-31(29,30)25-8-6-9-26(2,3)12-14(27)28/h13,25H,4-12H2,1-3H3
InChIKeyLEVUVGIPIYFOAP-UHFFFAOYSA-N
MW490.48 g/mol
LogP2.15
Rot. Bonds14

About 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate

2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate (PubChem CID 58419097) has the molecular formula C17H29F7N2O4S and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
PubChem CID58419097
Molecular FormulaC17H29F7N2O4S
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
SMILESCC(F)(CC(CCCCS(=O)(=O)NCCC[N+](C)(C)CC(=O)[O-])C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H29F7N2O4S/c1-15(18,17(22,23)24)11-13(16(19,20)21)7-4-5-10-31(29,30)25-8-6-9-26(2,3)12-14(27)28/h13,25H,4-12H2,1-3H3
InChIKeyLEVUVGIPIYFOAP-UHFFFAOYSA-N
XLogP2.15
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
CID 159285219
carboxymethyl-dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azanium
CID 87159188
trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium
CID 59721669
sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate
CID 159202375
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-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
CID 58901169
sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide
CID 162192131
N,N-dimethyl-3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propan-1-amine oxide;methane;trimethyl-[3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propyl]azanium;chloride
CID 158612134
trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride
CID 161414341
2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid
CID 58918829
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

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate (CID 58419097) is 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate is CC(F)(CC(CCCCS(=O)(=O)NCCC[N+](C)(C)CC(=O)[O-])C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate?
The InChIKey is LEVUVGIPIYFOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F7N2O4S/c1-15(18,17(22,23)24)11-13(16(19,20)21)7-4-5-10-31(29,30)25-8-6-9-26(2,3)12-14(27)28/h13,25H,4-12H2,1-3H3.
What are the key properties of 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate?
2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate has a molecular weight of 490.48 g/mol, XLogP of 2.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate is sourced from PubChem (CID 58419097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).