sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium

C12H18F12N3NaO9S4 — CID 139044709

IUPACsodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
SMILESCOCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H18NO.2C2F6NO4S2.Na/c1-9(7-8-10-2)5-3-4-6-9;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h3-8H2,1-2H3;;;/q+1;2*-1;+1
InChIKeyACACVEMLWPVNLO-UHFFFAOYSA-N
MW727.52 g/mol
LogP-0.00
Rot. Bonds7

About sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium

sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium (PubChem CID 139044709) has the molecular formula C12H18F12N3NaO9S4 and a molecular weight of 727.52 g/mol. Its IUPAC name is sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Namesodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
PubChem CID139044709
Molecular FormulaC12H18F12N3NaO9S4
Molecular Weight727.52 g/mol
Exact Mass726.96
IUPAC Namesodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
SMILESCOCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H18NO.2C2F6NO4S2.Na/c1-9(7-8-10-2)5-3-4-6-9;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h3-8H2,1-2H3;;;/q+1;2*-1;+1
InChIKeyACACVEMLWPVNLO-UHFFFAOYSA-N
XLogP-0.00
TPSA173.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.52
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
The IUPAC name of sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium (CID 139044709) is sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium is COCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
The InChIKey is ACACVEMLWPVNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO.2C2F6NO4S2.Na/c1-9(7-8-10-2)5-3-4-6-9;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h3-8H2,1-2H3;;;/q+1;2*-1;+1.
What are the key properties of sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium has a molecular weight of 727.52 g/mol, XLogP of -0.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(bis(trifluoromethylsulfonyl)azanide);1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 139044709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).