3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium

C6H15FN3O5S+ — CID 130266778

IUPAC3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium
SMILESC[N+](C)(CCCNS(=O)(=O)F)CO[N+](=O)[O-]
InChIInChI=1S/C6H15FN3O5S/c1-10(2,6-15-9(11)12)5-3-4-8-16(7,13)14/h8H,3-6H2,1-2H3/q+1
InChIKeyNPABIWGBHJHWNX-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.58
Rot. Bonds8

About 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium

3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium (PubChem CID 130266778) has the molecular formula C6H15FN3O5S+ and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium.

Molecular Properties

Compound Name3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium
PubChem CID130266778
Molecular FormulaC6H15FN3O5S+
Molecular Weight260.27 g/mol
Exact Mass260.07
IUPAC Name3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium
SMILESC[N+](C)(CCCNS(=O)(=O)F)CO[N+](=O)[O-]
InChIInChI=1S/C6H15FN3O5S/c1-10(2,6-15-9(11)12)5-3-4-8-16(7,13)14/h8H,3-6H2,1-2H3/q+1
InChIKeyNPABIWGBHJHWNX-UHFFFAOYSA-N
XLogP-0.58
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-(nitrooxymethyl)-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266776
3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide
CID 58901237
N-(4,4-dimethylpentyl)sulfamoyl fluoride
CID 59881111
3-[dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azaniumyl]propanoate
CID 15936208
N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propan-1-amine oxide
CID 130266611
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193
tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate
CID 139888846
methylaminomethyl nitrate
CID 59287819
2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139596417
2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
CID 159285219
N,N-dimethyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propan-1-amine oxide
CID 138395010
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 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium?
The IUPAC name of 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium (CID 130266778) is 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium.
What is the SMILES notation for 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium?
The canonical SMILES for 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium is C[N+](C)(CCCNS(=O)(=O)F)CO[N+](=O)[O-].
What is the InChIKey of 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium?
The InChIKey is NPABIWGBHJHWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15FN3O5S/c1-10(2,6-15-9(11)12)5-3-4-8-16(7,13)14/h8H,3-6H2,1-2H3/q+1.
What are the key properties of 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium?
3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium has a molecular weight of 260.27 g/mol, XLogP of -0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluorosulfonylamino)propyl-dimethyl-(nitrooxymethyl)azanium is sourced from PubChem (CID 130266778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).