[1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium

C10H16F6N2O5S2+2 — CID 87778679

IUPAC[1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESC[N+]1(CCC(O)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C10H15F6N2O5S2/c1-18(5-2-3-6-18)7-4-8(19)17(24(20,21)9(11,12)13)25(22,23)10(14,15)16/h2-7H2,1H3/q+1/p+1
InChIKeyZPKFBUBOJVQKFX-UHFFFAOYSA-O
MW422.37 g/mol
LogP1.29
Rot. Bonds5

About [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium

[1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium (PubChem CID 87778679) has the molecular formula C10H16F6N2O5S2+2 and a molecular weight of 422.37 g/mol. Its IUPAC name is [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name[1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium
PubChem CID87778679
Molecular FormulaC10H16F6N2O5S2+2
Molecular Weight422.37 g/mol
Exact Mass422.04
IUPAC Name[1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESC[N+]1(CCC(O)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C10H15F6N2O5S2/c1-18(5-2-3-6-18)7-4-8(19)17(24(20,21)9(11,12)13)25(22,23)10(14,15)16/h2-7H2,1H3/q+1/p+1
InChIKeyZPKFBUBOJVQKFX-UHFFFAOYSA-O
XLogP1.29
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium?
The IUPAC name of [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium (CID 87778679) is [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium?
The canonical SMILES for [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium is C[N+]1(CCC(O)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium?
The InChIKey is ZPKFBUBOJVQKFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15F6N2O5S2/c1-18(5-2-3-6-18)7-4-8(19)17(24(20,21)9(11,12)13)25(22,23)10(14,15)16/h2-7H2,1H3/q+1/p+1.
What are the key properties of [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium?
[1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium has a molecular weight of 422.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(1-methylpyrrolidin-1-ium-1-yl)propylidene]-bis(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 87778679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).