bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium

C24H43F6N3O4S2 — CID 46191760

IUPACbis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H43N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h20-22H,3-19H2,1-2H3;/q+1;-1
InChIKeyDMEDSJKEUMLSKF-UHFFFAOYSA-N
MW615.75 g/mol
LogP7.63
Rot. Bonds19

About bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium

bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium (PubChem CID 46191760) has the molecular formula C24H43F6N3O4S2 and a molecular weight of 615.75 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium
PubChem CID46191760
Molecular FormulaC24H43F6N3O4S2
Molecular Weight615.75 g/mol
Exact Mass615.26
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H43N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h20-22H,3-19H2,1-2H3;/q+1;-1
InChIKeyDMEDSJKEUMLSKF-UHFFFAOYSA-N
XLogP7.63
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 57.63
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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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium (CID 46191760) is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium is CCCCCCCCCCCCCCCCCCn1cc[n+](C)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-octadecylimidazol-1-ium?
The InChIKey is DMEDSJKEUMLSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-20-23(2)22-24;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h20-22H,3-19H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octadecylimidazol-1-ium has a molecular weight of 615.75 g/mol, XLogP of 7.63, 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-methyl-3-octadecylimidazol-1-ium is sourced from PubChem (CID 46191760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).