dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium

C10H20F5N2O5S2+ — CID 163324427

IUPACdimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C10H19F5N2O5S2/c1-17(2,7-4-8-23(18,19)20)6-3-5-16-24(21,22)10(14,15)9(11,12)13/h16H,3-8H2,1-2H3/p+1
InChIKeyGDVFZOZBFJNYEM-UHFFFAOYSA-O
MW407.40 g/mol
LogP0.81
Rot. Bonds10

About dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium

dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium (PubChem CID 163324427) has the molecular formula C10H20F5N2O5S2+ and a molecular weight of 407.40 g/mol. Its IUPAC name is dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium
PubChem CID163324427
Molecular FormulaC10H20F5N2O5S2+
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Namedimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C10H19F5N2O5S2/c1-17(2,7-4-8-23(18,19)20)6-3-5-16-24(21,22)10(14,15)9(11,12)13/h16H,3-8H2,1-2H3/p+1
InChIKeyGDVFZOZBFJNYEM-UHFFFAOYSA-O
XLogP0.81
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sodium 3-(methyl(3-(((tridecafluorohexyl)sulphonyl)amino)propyl)amino)propanesulphonate
CID 23662461
1-Propanesulfonic acid, 3-[[3-(dimethylamino)propyl][(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl]amino]-
CID 170132
PFSMSbtA n=6
CID 15936193
N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluoropentyl)sulfonyl]amino]-1-propanaminium
CID 139594754
Perfluoropentane sulfonamido betaine disulfonate
CID 139594861
N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluorobutyl)sulfonyl]amino]-1-propanaminium
CID 139596419
N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluoropropyl)sulfonyl]amino]-1-propanaminium
CID 139598028
3-(Perfluorobutanesulfonamido)-N,N,N-trimethylpropan-1-aminium
CID 104521
4:2 Fluorotelomer sulfonamido propyl dimethyl amine
CID 57709871
Sodium 3-((3-(((heptadecafluorooctyl)sulfonyl)amino)propyl)methylamino)propanesulfonate
CID 23704677
3-(Perfluoropropanesulfonamido)-N,N,N-trimethylpropan-1-aminium
CID 101729130
PFSMSbtD n=4
CID 139594229

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium (CID 163324427) is dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
The InChIKey is GDVFZOZBFJNYEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19F5N2O5S2/c1-17(2,7-4-8-23(18,19)20)6-3-5-16-24(21,22)10(14,15)9(11,12)13/h16H,3-8H2,1-2H3/p+1.
What are the key properties of dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium has a molecular weight of 407.40 g/mol, XLogP of 0.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 163324427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).