dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium

C15H20F15N2O5S2+ — CID 139595532

IUPACdimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)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)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C15H19F15N2O5S2/c1-32(2,7-4-8-38(33,34)35)6-3-5-31-39(36,37)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h31H,3-8H2,1-2H3/p+1
InChIKeyJBIBCIRUKQQRNB-UHFFFAOYSA-O
MW657.44 g/mol
LogP3.98
Rot. Bonds15

About dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium

dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium (PubChem CID 139595532) has the molecular formula C15H20F15N2O5S2+ and a molecular weight of 657.44 g/mol. Its IUPAC name is dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium
PubChem CID139595532
Molecular FormulaC15H20F15N2O5S2+
Molecular Weight657.44 g/mol
Exact Mass657.06
IUPAC Namedimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)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)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C15H19F15N2O5S2/c1-32(2,7-4-8-38(33,34)35)6-3-5-31-39(36,37)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h31H,3-8H2,1-2H3/p+1
InChIKeyJBIBCIRUKQQRNB-UHFFFAOYSA-O
XLogP3.98
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.44
LogP ≤ 53.98
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium (CID 139595532) is dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)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)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
The InChIKey is JBIBCIRUKQQRNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19F15N2O5S2/c1-32(2,7-4-8-38(33,34)35)6-3-5-31-39(36,37)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h31H,3-8H2,1-2H3/p+1.
What are the key properties of dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium has a molecular weight of 657.44 g/mol, XLogP of 3.98, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 139595532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).