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

C18H27F6N5O4S2 — CID 11512372

IUPACbis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCCCCCCn1cc[n+](Cn2nc(C)cc2C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H27N4.C2F6NO4S2/c1-5-6-7-8-9-18-10-11-19(16(18)4)13-20-15(3)12-14(2)17-20;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-12H,5-9,13H2,1-4H3;/q+1;-1
InChIKeyYZLGMSSXWSNKCL-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.04
Rot. Bonds9

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

bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole (PubChem CID 11512372) has the molecular formula C18H27F6N5O4S2 and a molecular weight of 555.57 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole
PubChem CID11512372
Molecular FormulaC18H27F6N5O4S2
Molecular Weight555.57 g/mol
Exact Mass555.14
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole
SMILESCCCCCCn1cc[n+](Cn2nc(C)cc2C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H27N4.C2F6NO4S2/c1-5-6-7-8-9-18-10-11-19(16(18)4)13-20-15(3)12-14(2)17-20;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-12H,5-9,13H2,1-4H3;/q+1;-1
InChIKeyYZLGMSSXWSNKCL-UHFFFAOYSA-N
XLogP4.04
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.04
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'}

Analyze bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole (CID 11512372) is bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole is CCCCCCn1cc[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-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole?
The InChIKey is YZLGMSSXWSNKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N4.C2F6NO4S2/c1-5-6-7-8-9-18-10-11-19(16(18)4)13-20-15(3)12-14(2)17-20;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-12H,5-9,13H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole?
bis(trifluoromethylsulfonyl)azanide;1-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole has a molecular weight of 555.57 g/mol, XLogP of 4.04, 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-[(3-hexyl-2-methylimidazol-1-ium-1-yl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 11512372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).