bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium

C15H17F6N3O4S2 — CID 139175544

IUPACbis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCc2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17N2.C2F6NO4S2/c1-14-10-11-15(12-14)9-5-8-13-6-3-2-4-7-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-4,6-7,10-12H,5,8-9H2,1H3;/q+1;-1
InChIKeyGTFUEQWLQFCAIG-UHFFFAOYSA-N
MW481.44 g/mol
LogP3.00
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium

bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium (PubChem CID 139175544) has the molecular formula C15H17F6N3O4S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium
PubChem CID139175544
Molecular FormulaC15H17F6N3O4S2
Molecular Weight481.44 g/mol
Exact Mass481.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium
SMILESC[n+]1ccn(CCCc2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17N2.C2F6NO4S2/c1-14-10-11-15(12-14)9-5-8-13-6-3-2-4-7-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-4,6-7,10-12H,5,8-9H2,1H3;/q+1;-1
InChIKeyGTFUEQWLQFCAIG-UHFFFAOYSA-N
XLogP3.00
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-(4-fluorophenyl)propyl)-1H-imidazole
CID 10081625
1-Phenethylimidazole
CID 10219621
1-(3-Phenylpropyl)-1H-imidazole
CID 9989980
1-(4-phenylbutyl)-1H-imidazole
CID 21990225
1-Ethyl-3-methylimidazolium p-Toluenesulfonate
CID 10636633
1-(4-Fluoro-2-methylphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127048841
1-(4-Fluoro-3-methylphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127052903
1-(6-Phenylhexyl)imidazole
CID 53746421
1-[2-(4-Fluorophenyl)heptyl]imidazole
CID 3006834
1-Butyl-3-methylimidazolium tosylate
CID 11483731
1-Benzyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12040510
1-[2-(4-Fluorophenyl)propyl]imidazole
CID 3006831

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium (CID 139175544) is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium is C[n+]1ccn(CCCc2ccccc2)c1.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-3-(3-phenylpropyl)imidazol-1-ium?
The InChIKey is GTFUEQWLQFCAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2.C2F6NO4S2/c1-14-10-11-15(12-14)9-5-8-13-6-3-2-4-7-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-4,6-7,10-12H,5,8-9H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(3-phenylpropyl)imidazol-1-ium has a molecular weight of 481.44 g/mol, XLogP of 3.00, 6 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-3-(3-phenylpropyl)imidazol-1-ium is sourced from PubChem (CID 139175544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).