dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium

C14H20F13N2O5S2+ — CID 15936193

IUPACdimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C14H19F13N2O5S2/c1-29(2,7-4-8-35(30,31)32)6-3-5-28-36(33,34)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,3-8H2,1-2H3/p+1
InChIKeyHQZMVHMXSNFQPY-UHFFFAOYSA-O
MW607.43 g/mol
LogP3.35
Rot. Bonds14

About dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium

dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium (PubChem CID 15936193) has the molecular formula C14H20F13N2O5S2+ and a molecular weight of 607.43 g/mol. Its IUPAC name is dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Namedimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
PubChem CID15936193
Molecular FormulaC14H20F13N2O5S2+
Molecular Weight607.43 g/mol
Exact Mass607.06
IUPAC Namedimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C14H19F13N2O5S2/c1-29(2,7-4-8-35(30,31)32)6-3-5-28-36(33,34)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,3-8H2,1-2H3/p+1
InChIKeyHQZMVHMXSNFQPY-UHFFFAOYSA-O
XLogP3.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.43
LogP ≤ 53.35
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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
The IUPAC name of dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium (CID 15936193) is dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium.
What is the SMILES notation for dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
The canonical SMILES for dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
The InChIKey is HQZMVHMXSNFQPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19F13N2O5S2/c1-29(2,7-4-8-35(30,31)32)6-3-5-28-36(33,34)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h28H,3-8H2,1-2H3/p+1.
What are the key properties of dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium has a molecular weight of 607.43 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium is sourced from PubChem (CID 15936193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).