bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium

C24H41F6N3O4S2 — CID 156755275

IUPACbis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
SMILESC=Cn1cc[n+](CCCCCCCCCCCCCCCCC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H41N2.C2F6NO4S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(4-2)22-24;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4,20-22H,2-3,5-19H2,1H3;/q+1;-1
InChIKeyTXOMXWMWCYLZDB-UHFFFAOYSA-N
MW613.73 g/mol
LogP7.81
Rot. Bonds19

About bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium (PubChem CID 156755275) has the molecular formula C24H41F6N3O4S2 and a molecular weight of 613.73 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
PubChem CID156755275
Molecular FormulaC24H41F6N3O4S2
Molecular Weight613.73 g/mol
Exact Mass613.24
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
SMILESC=Cn1cc[n+](CCCCCCCCCCCCCCCCC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H41N2.C2F6NO4S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(4-2)22-24;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4,20-22H,2-3,5-19H2,1H3;/q+1;-1
InChIKeyTXOMXWMWCYLZDB-UHFFFAOYSA-N
XLogP7.81
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 57.81
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-ethenyl-3-hexadecylimidazol-3-ium;trifluoromethanesulfonate
CID 156755258
1-ethenyl-3-undecylimidazol-3-ium
CID 90886858
1-ethenyl-3-pentylimidazol-3-ium chloride
CID 172560941
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
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(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 162511778
1-ethenyl-3-[5-(3-ethenylimidazol-1-ium-1-yl)pentyl]imidazol-3-ium dihexafluorophosphate
CID 170460034
bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium
CID 142678504
bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium
CID 140870297
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
5-(3-ethenylimidazol-1-ium-1-yl)pentanoic acid
CID 122390303

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium (CID 156755275) is bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium is C=Cn1cc[n+](CCCCCCCCCCCCCCCCC)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-ethenyl-3-heptadecylimidazol-3-ium?
The InChIKey is TXOMXWMWCYLZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N2.C2F6NO4S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(4-2)22-24;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4,20-22H,2-3,5-19H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium has a molecular weight of 613.73 g/mol, XLogP of 7.81, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium is sourced from PubChem (CID 156755275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).