bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium

C25H37F6N3O4S2 — CID 50942297

IUPACbis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H37N2.C2F6NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-20-21-25(22-24)23-17-14-13-15-18-23;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-15,17-18,20-22H,2-12,16,19H2,1H3;/q+1;-1
InChIKeySETDFOORYPWLLF-UHFFFAOYSA-N
MW621.71 g/mol
LogP7.53
Rot. Bonds16

About bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium (PubChem CID 50942297) has the molecular formula C25H37F6N3O4S2 and a molecular weight of 621.71 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium
PubChem CID50942297
Molecular FormulaC25H37F6N3O4S2
Molecular Weight621.71 g/mol
Exact Mass621.21
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H37N2.C2F6NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-20-21-25(22-24)23-17-14-13-15-18-23;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-15,17-18,20-22H,2-12,16,19H2,1H3;/q+1;-1
InChIKeySETDFOORYPWLLF-UHFFFAOYSA-N
XLogP7.53
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2,3,5,6-Tetrafluorophenyl)imidazole
CID 688180
1-Hexadecyl-2-methyl-3-phenylimidazol-1-ium
CID 87808278
1-Phenyl-1H-imidazol-3-ium Trifluoromethanesulfonate
CID 11323848
1-Benzyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12040510
1-(4-Imidazol-1-ylphenyl)sulfonyl-4-methylpiperazine
CID 14664372
2-Ethylsulfonyl-1-(3-fluorophenyl)imidazole
CID 72023405
Esljp05
CID 87176840
1-Phenylpropyl-3-meth-ylimidazolium trifluoromethanesulfonate
CID 87442052
1,3-Dibenzylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 129831377
1-(4-Vinylbenzyl)-3-butylimidazolium bis(trifluoromethylsulfonyl)imide
CID 129892097
(PhCH2CH2CH2(N2C3H3)CH3)(N(SO2CF3)
CID 139175544
1-Methyl-3-phenylimidazol-1-ium
CID 12035140

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium (CID 50942297) is bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium is CCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)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-phenyl-3-tetradecylimidazol-3-ium?
The InChIKey is SETDFOORYPWLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N2.C2F6NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-20-21-25(22-24)23-17-14-13-15-18-23;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-15,17-18,20-22H,2-12,16,19H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium has a molecular weight of 621.71 g/mol, XLogP of 7.53, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-phenyl-3-tetradecylimidazol-3-ium is sourced from PubChem (CID 50942297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).