bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole

C16H23F6N5O4S2 — CID 11613400

IUPACbis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCCCCn1cc[n+](Cn2nc(C)cc2C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23N4.C2F6NO4S2/c1-5-6-7-16-8-9-17(14(16)4)11-18-13(3)10-12(2)15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-10H,5-7,11H2,1-4H3;/q+1;-1
InChIKeyOEKLANXQWFCGPS-UHFFFAOYSA-N
MW527.51 g/mol
LogP3.26
Rot. Bonds7

About bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole

bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole (PubChem CID 11613400) has the molecular formula C16H23F6N5O4S2 and a molecular weight of 527.51 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole
PubChem CID11613400
Molecular FormulaC16H23F6N5O4S2
Molecular Weight527.51 g/mol
Exact Mass527.11
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCCCCn1cc[n+](Cn2nc(C)cc2C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23N4.C2F6NO4S2/c1-5-6-7-16-8-9-17(14(16)4)11-18-13(3)10-12(2)15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-10H,5-7,11H2,1-4H3;/q+1;-1
InChIKeyOEKLANXQWFCGPS-UHFFFAOYSA-N
XLogP3.26
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole (CID 11613400) is bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole is CCCCn1cc[n+](Cn2nc(C)cc2C)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-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole?
The InChIKey is OEKLANXQWFCGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4.C2F6NO4S2/c1-5-6-7-16-8-9-17(14(16)4)11-18-13(3)10-12(2)15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-10H,5-7,11H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole?
bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole has a molecular weight of 527.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-[(3-butyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 11613400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).