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

C14H20F13N2O6S2+ — CID 139596037

IUPAC(2-hydroxy-3-sulfopropyl)-dimethyl-[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)CC(O)CS(=O)(=O)O
InChIInChI=1S/C14H19F13N2O6S2/c1-29(2,6-8(30)7-36(31,32)33)5-3-4-28-37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h8,28,30H,3-7H2,1-2H3/p+1
InChIKeyMEXQEENXUFLERY-UHFFFAOYSA-O
MW623.43 g/mol
LogP2.32
Rot. Bonds14

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

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium (PubChem CID 139596037) has the molecular formula C14H20F13N2O6S2+ and a molecular weight of 623.43 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
PubChem CID139596037
Molecular FormulaC14H20F13N2O6S2+
Molecular Weight623.43 g/mol
Exact Mass623.05
IUPAC Name(2-hydroxy-3-sulfopropyl)-dimethyl-[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)CC(O)CS(=O)(=O)O
InChIInChI=1S/C14H19F13N2O6S2/c1-29(2,6-8(30)7-36(31,32)33)5-3-4-28-37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h8,28,30H,3-7H2,1-2H3/p+1
InChIKeyMEXQEENXUFLERY-UHFFFAOYSA-O
XLogP2.32
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.43
LogP ≤ 52.32
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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium (CID 139596037) is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-dimethyl-[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)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
The InChIKey is MEXQEENXUFLERY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19F13N2O6S2/c1-29(2,6-8(30)7-36(31,32)33)5-3-4-28-37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h8,28,30H,3-7H2,1-2H3/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium?
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium has a molecular weight of 623.43 g/mol, XLogP of 2.32, 14 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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium is sourced from PubChem (CID 139596037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).