bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium

C12H22F6N2O4S2 — CID 141351006

IUPACbis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium
SMILESCCCCCC[NH+]1CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H21N.C2F6NO4S2/c1-2-3-4-5-8-11-9-6-7-10-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-10H2,1H3;/q;-1/p+1
InChIKeyJYGYKWMJZWEMEV-UHFFFAOYSA-O
MW436.44 g/mol
LogP2.30
Rot. Bonds7

About bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium (PubChem CID 141351006) has the molecular formula C12H22F6N2O4S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium
PubChem CID141351006
Molecular FormulaC12H22F6N2O4S2
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium
SMILESCCCCCC[NH+]1CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H21N.C2F6NO4S2/c1-2-3-4-5-8-11-9-6-7-10-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-10H2,1H3;/q;-1/p+1
InChIKeyJYGYKWMJZWEMEV-UHFFFAOYSA-O
XLogP2.30
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium (CID 141351006) is bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium is CCCCCC[NH+]1CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium?
The InChIKey is JYGYKWMJZWEMEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H21N.C2F6NO4S2/c1-2-3-4-5-8-11-9-6-7-10-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-10H2,1H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium has a molecular weight of 436.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-hexylpyrrolidin-1-ium is sourced from PubChem (CID 141351006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).