bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium

C14H16F14N2O5S2 — CID 162464921

IUPACbis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium
SMILESC[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)C=CCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F8NO.C2F6NO4S2/c1-21(4-2-3-5-21)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2,4,9H,3,5-8H2,1H3;/q+1;-1
InChIKeyTZPFLLPKLRURCN-UHFFFAOYSA-N
MW622.40 g/mol
LogP4.60
Rot. Bonds10

About bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium

bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium (PubChem CID 162464921) has the molecular formula C14H16F14N2O5S2 and a molecular weight of 622.40 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium
PubChem CID162464921
Molecular FormulaC14H16F14N2O5S2
Molecular Weight622.40 g/mol
Exact Mass622.03
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium
SMILESC[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)C=CCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F8NO.C2F6NO4S2/c1-21(4-2-3-5-21)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2,4,9H,3,5-8H2,1H3;/q+1;-1
InChIKeyTZPFLLPKLRURCN-UHFFFAOYSA-N
XLogP4.60
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
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'}

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium
CID 54613092
1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 58194915
2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethanamine
CID 134263886
3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propanenitrile
CID 131854633
bis(trifluoromethylsulfonyl)azanide;1,1-dipropylpyrrolidin-1-ium
CID 140880035
bis(trifluoromethylsulfonyl)azanide;1,1-dimethylpyrrolidin-1-ium
CID 141312811
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium
CID 138687382
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate
CID 166810499
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium (CID 162464921) is bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium is C[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)C=CCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium?
The InChIKey is TZPFLLPKLRURCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F8NO.C2F6NO4S2/c1-21(4-2-3-5-21)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2,4,9H,3,5-8H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium has a molecular weight of 622.40 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium is sourced from PubChem (CID 162464921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).