bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium

C16H23F6N5O4S2 — CID 11541004

IUPACbis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium
SMILESCCCCCCn1cc[n+](Cn2cccn2)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23N4.C2F6NO4S2/c1-3-4-5-6-9-16-11-12-17(14(16)2)13-18-10-7-8-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10-12H,3-6,9,13H2,1-2H3;/q+1;-1
InChIKeyGZJPOIAKYMIYCS-UHFFFAOYSA-N
MW527.51 g/mol
LogP3.43
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium (PubChem CID 11541004) has the molecular formula C16H23F6N5O4S2 and a molecular weight of 527.51 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium
PubChem CID11541004
Molecular FormulaC16H23F6N5O4S2
Molecular Weight527.51 g/mol
Exact Mass527.11
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium
SMILESCCCCCCn1cc[n+](Cn2cccn2)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23N4.C2F6NO4S2/c1-3-4-5-6-9-16-11-12-17(14(16)2)13-18-10-7-8-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10-12H,3-6,9,13H2,1-2H3;/q+1;-1
InChIKeyGZJPOIAKYMIYCS-UHFFFAOYSA-N
XLogP3.43
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1,3-didecyl-2-methylimidazol-1-ium iodide
CID 140989059

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium (CID 11541004) is bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium is CCCCCCn1cc[n+](Cn2cccn2)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
The InChIKey is GZJPOIAKYMIYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4.C2F6NO4S2/c1-3-4-5-6-9-16-11-12-17(14(16)2)13-18-10-7-8-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10-12H,3-6,9,13H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium has a molecular weight of 527.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium is sourced from PubChem (CID 11541004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).