dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium

C12H20F9N2O5S2+ — CID 139596419

IUPACdimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C12H19F9N2O5S2/c1-23(2,7-4-8-29(24,25)26)6-3-5-22-30(27,28)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-8H2,1-2H3/p+1
InChIKeyOKJADBQCVYOGPD-UHFFFAOYSA-O
MW507.42 g/mol
LogP2.08
Rot. Bonds12

About dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium

dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium (PubChem CID 139596419) has the molecular formula C12H20F9N2O5S2+ and a molecular weight of 507.42 g/mol. Its IUPAC name is dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium
PubChem CID139596419
Molecular FormulaC12H20F9N2O5S2+
Molecular Weight507.42 g/mol
Exact Mass507.07
IUPAC Namedimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C12H19F9N2O5S2/c1-23(2,7-4-8-29(24,25)26)6-3-5-22-30(27,28)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-8H2,1-2H3/p+1
InChIKeyOKJADBQCVYOGPD-UHFFFAOYSA-O
XLogP2.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium (CID 139596419) is dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
The InChIKey is OKJADBQCVYOGPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19F9N2O5S2/c1-23(2,7-4-8-29(24,25)26)6-3-5-22-30(27,28)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-8H2,1-2H3/p+1.
What are the key properties of dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium has a molecular weight of 507.42 g/mol, XLogP of 2.08, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 139596419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).