bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium

C18H22ClF6N3O4S2 — CID 139253094

IUPACbis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium
SMILESCCCCCCC[n+]1ccn(-c2ccc(Cl)cc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22ClN2.C2F6NO4S2/c1-2-3-4-5-6-11-18-12-13-19(14-18)16-9-7-15(17)8-10-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-10,12-14H,2-6,11H2,1H3;/q+1;-1
InChIKeyUYLRGZFDARREOF-UHFFFAOYSA-N
MW557.97 g/mol
LogP5.45
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium (PubChem CID 139253094) has the molecular formula C18H22ClF6N3O4S2 and a molecular weight of 557.97 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium
PubChem CID139253094
Molecular FormulaC18H22ClF6N3O4S2
Molecular Weight557.97 g/mol
Exact Mass557.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium
SMILESCCCCCCC[n+]1ccn(-c2ccc(Cl)cc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22ClN2.C2F6NO4S2/c1-2-3-4-5-6-11-18-12-13-19(14-18)16-9-7-15(17)8-10-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-10,12-14H,2-6,11H2,1H3;/q+1;-1
InChIKeyUYLRGZFDARREOF-UHFFFAOYSA-N
XLogP5.45
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.97
LogP ≤ 55.45
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

bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253090
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
CID 156755275
bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 162511778
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
CID 139253077
1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
CID 86653188
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium
CID 142678504

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium (CID 139253094) is bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium is CCCCCCC[n+]1ccn(-c2ccc(Cl)cc2)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-(4-chlorophenyl)-3-heptylimidazol-3-ium?
The InChIKey is UYLRGZFDARREOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN2.C2F6NO4S2/c1-2-3-4-5-6-11-18-12-13-19(14-18)16-9-7-15(17)8-10-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-10,12-14H,2-6,11H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium has a molecular weight of 557.97 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium is sourced from PubChem (CID 139253094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).