(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium

C11H20F5N2O5S+ — CID 130266557

IUPAC(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C11H19F5N2O5S/c1-18(2,6-8(19)7-24(21,22)23)5-3-4-17-9(20)10(12,13)11(14,15)16/h8,19H,3-7H2,1-2H3,(H-,17,20,21,22,23)/p+1
InChIKeyAOJOILBHJAJOAI-UHFFFAOYSA-O
MW387.35 g/mol
LogP0.02
Rot. Bonds9

About (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium (PubChem CID 130266557) has the molecular formula C11H20F5N2O5S+ and a molecular weight of 387.35 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
PubChem CID130266557
Molecular FormulaC11H20F5N2O5S+
Molecular Weight387.35 g/mol
Exact Mass387.10
IUPAC Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O
InChIInChI=1S/C11H19F5N2O5S/c1-18(2,6-8(19)7-24(21,22)23)5-3-4-17-9(20)10(12,13)11(14,15)16/h8,19H,3-7H2,1-2H3,(H-,17,20,21,22,23)/p+1
InChIKeyAOJOILBHJAJOAI-UHFFFAOYSA-O
XLogP0.02
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.02
H-Bond Donors ≤ 53
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 (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium (CID 130266557) is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium is C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
The InChIKey is AOJOILBHJAJOAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19F5N2O5S/c1-18(2,6-8(19)7-24(21,22)23)5-3-4-17-9(20)10(12,13)11(14,15)16/h8,19H,3-7H2,1-2H3,(H-,17,20,21,22,23)/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium has a molecular weight of 387.35 g/mol, XLogP of 0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium is sourced from PubChem (CID 130266557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).