bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium

C18H23F6N3O4S2 — CID 50942295

IUPACbis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
SMILESCCCCCCC[n+]1ccn(-c2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H23N2.C2F6NO4S2/c1-2-3-4-5-9-12-17-13-14-18(15-17)16-10-7-6-8-11-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8,10-11,13-15H,2-5,9,12H2,1H3;/q+1;-1
InChIKeyUIXJNIDBLYLGRW-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.79
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium

bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium (PubChem CID 50942295) has the molecular formula C18H23F6N3O4S2 and a molecular weight of 523.52 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
PubChem CID50942295
Molecular FormulaC18H23F6N3O4S2
Molecular Weight523.52 g/mol
Exact Mass523.10
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
SMILESCCCCCCC[n+]1ccn(-c2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H23N2.C2F6NO4S2/c1-2-3-4-5-9-12-17-13-14-18(15-17)16-10-7-6-8-11-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8,10-11,13-15H,2-5,9,12H2,1H3;/q+1;-1
InChIKeyUIXJNIDBLYLGRW-UHFFFAOYSA-N
XLogP4.79
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.79
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-(4-chlorophenyl)-3-heptylimidazol-3-ium
CID 139253094
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
bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane
CID 24766648
11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid
CID 122675072
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
1-(10-methylundecyl)-3-phenylimidazol-1-ium
CID 87807041

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium (CID 50942295) is bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium is CCCCCCC[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-heptyl-3-phenylimidazol-1-ium?
The InChIKey is UIXJNIDBLYLGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2.C2F6NO4S2/c1-2-3-4-5-9-12-17-13-14-18(15-17)16-10-7-6-8-11-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8,10-11,13-15H,2-5,9,12H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium has a molecular weight of 523.52 g/mol, XLogP of 4.79, 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-heptyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 50942295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).