2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate

C13H24F4N2O4S — CID 159285219

IUPAC2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
SMILESCC(F)(CCCS(=O)(=O)NCCC[N+](C)(C)CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C13H24F4N2O4S/c1-12(14,13(15,16)17)6-4-9-24(22,23)18-7-5-8-19(2,3)10-11(20)21/h18H,4-10H2,1-3H3
InChIKeyKZKRRWRULJJABP-UHFFFAOYSA-N
MW380.40 g/mol
LogP0.19
Rot. Bonds11

About 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate

2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate (PubChem CID 159285219) has the molecular formula C13H24F4N2O4S and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
PubChem CID159285219
Molecular FormulaC13H24F4N2O4S
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
SMILESCC(F)(CCCS(=O)(=O)NCCC[N+](C)(C)CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C13H24F4N2O4S/c1-12(14,13(15,16)17)6-4-9-24(22,23)18-7-5-8-19(2,3)10-11(20)21/h18H,4-10H2,1-3H3
InChIKeyKZKRRWRULJJABP-UHFFFAOYSA-N
XLogP0.19
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.19
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

carboxymethyl-dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azanium
CID 87159188
2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
CID 58419097
carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
CID 58901169
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
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
2-[dimethyl(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)azaniumyl]acetate
CID 165364898
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
2-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl(dimethyl)azaniumyl]acetate
CID 165364242
3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate
CID 15936208
hydroxy-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonylamino)propyl]azanium
CID 163324882

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate (CID 159285219) is 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate is CC(F)(CCCS(=O)(=O)NCCC[N+](C)(C)CC(=O)[O-])C(F)(F)F.
What is the InChIKey of 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate?
The InChIKey is KZKRRWRULJJABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F4N2O4S/c1-12(14,13(15,16)17)6-4-9-24(22,23)18-7-5-8-19(2,3)10-11(20)21/h18H,4-10H2,1-3H3.
What are the key properties of 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate?
2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate has a molecular weight of 380.40 g/mol, XLogP of 0.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate is sourced from PubChem (CID 159285219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).