bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium

C14H15F6N3O4S2 — CID 87176840

IUPACbis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium
SMILESC[n+]1ccn(CCc2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15N2.C2F6NO4S2/c1-13-9-10-14(11-13)8-7-12-5-3-2-4-6-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-6,9-11H,7-8H2,1H3;/q+1;-1
InChIKeyWEXIJOHQUWUGCU-UHFFFAOYSA-N
MW467.41 g/mol
LogP2.61
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium

bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium (PubChem CID 87176840) has the molecular formula C14H15F6N3O4S2 and a molecular weight of 467.41 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium
PubChem CID87176840
Molecular FormulaC14H15F6N3O4S2
Molecular Weight467.41 g/mol
Exact Mass467.04
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium
SMILESC[n+]1ccn(CCc2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15N2.C2F6NO4S2/c1-13-9-10-14(11-13)8-7-12-5-3-2-4-6-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-6,9-11H,7-8H2,1H3;/q+1;-1
InChIKeyWEXIJOHQUWUGCU-UHFFFAOYSA-N
XLogP2.61
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 52.61
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-(2-phenylethyl)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

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium (CID 87176840) is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium is C[n+]1ccn(CCc2ccccc2)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-(2-phenylethyl)imidazol-1-ium?
The InChIKey is WEXIJOHQUWUGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2.C2F6NO4S2/c1-13-9-10-14(11-13)8-7-12-5-3-2-4-6-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-6,9-11H,7-8H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-methyl-3-(2-phenylethyl)imidazol-1-ium has a molecular weight of 467.41 g/mol, XLogP of 2.61, 5 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-(2-phenylethyl)imidazol-1-ium is sourced from PubChem (CID 87176840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).