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

C15H20F15N2O6S2+ — CID 139596909

IUPAC(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)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)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C15H19F15N2O6S2/c1-32(2,6-8(33)7-39(34,35)36)5-3-4-31-40(37,38)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h8,31,33H,3-7H2,1-2H3/p+1
InChIKeyRGCDBPJRBNLCOC-UHFFFAOYSA-O
MW673.44 g/mol
LogP2.95
Rot. Bonds15

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

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium (PubChem CID 139596909) has the molecular formula C15H20F15N2O6S2+ and a molecular weight of 673.44 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium
PubChem CID139596909
Molecular FormulaC15H20F15N2O6S2+
Molecular Weight673.44 g/mol
Exact Mass673.05
IUPAC Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)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)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C15H19F15N2O6S2/c1-32(2,6-8(33)7-39(34,35)36)5-3-4-31-40(37,38)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h8,31,33H,3-7H2,1-2H3/p+1
InChIKeyRGCDBPJRBNLCOC-UHFFFAOYSA-O
XLogP2.95
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.44
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium (CID 139596909) is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)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)C(F)(F)F)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium?
The InChIKey is RGCDBPJRBNLCOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19F15N2O6S2/c1-32(2,6-8(33)7-39(34,35)36)5-3-4-31-40(37,38)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h8,31,33H,3-7H2,1-2H3/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium?
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium has a molecular weight of 673.44 g/mol, XLogP of 2.95, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)propyl]azanium is sourced from PubChem (CID 139596909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).