dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium

C13H20F11N2O5S2+ — CID 139594754

IUPACdimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C13H19F11N2O5S2/c1-26(2,7-4-8-32(27,28)29)6-3-5-25-33(30,31)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h25H,3-8H2,1-2H3/p+1
InChIKeyDNQQNHMQRHDWLQ-UHFFFAOYSA-O
MW557.42 g/mol
LogP2.71
Rot. Bonds13

About dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium

dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium (PubChem CID 139594754) has the molecular formula C13H20F11N2O5S2+ and a molecular weight of 557.42 g/mol. Its IUPAC name is dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Namedimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
PubChem CID139594754
Molecular FormulaC13H20F11N2O5S2+
Molecular Weight557.42 g/mol
Exact Mass557.06
IUPAC Namedimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C13H19F11N2O5S2/c1-26(2,7-4-8-32(27,28)29)6-3-5-25-33(30,31)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h25H,3-8H2,1-2H3/p+1
InChIKeyDNQQNHMQRHDWLQ-UHFFFAOYSA-O
XLogP2.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.42
LogP ≤ 52.71
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-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium?
The IUPAC name of dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium (CID 139594754) is dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium.
What is the SMILES notation for dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium?
The canonical SMILES for dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium?
The InChIKey is DNQQNHMQRHDWLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19F11N2O5S2/c1-26(2,7-4-8-32(27,28)29)6-3-5-25-33(30,31)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h25H,3-8H2,1-2H3/p+1.
What are the key properties of dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium?
dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium has a molecular weight of 557.42 g/mol, XLogP of 2.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium is sourced from PubChem (CID 139594754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).