bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium

C9H13F6N3O5S2 — CID 12040511

IUPACbis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium
SMILESCOCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2O.C2F6NO4S2/c1-8-3-4-9(7-8)5-6-10-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,7H,5-6H2,1-2H3;/q+1;-1
InChIKeyQTWXKUATXFJTAM-UHFFFAOYSA-N
MW421.34 g/mol
LogP1.02
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium (PubChem CID 12040511) has the molecular formula C9H13F6N3O5S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium
PubChem CID12040511
Molecular FormulaC9H13F6N3O5S2
Molecular Weight421.34 g/mol
Exact Mass421.02
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium
SMILESCOCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2O.C2F6NO4S2/c1-8-3-4-9(7-8)5-6-10-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,7H,5-6H2,1-2H3;/q+1;-1
InChIKeyQTWXKUATXFJTAM-UHFFFAOYSA-N
XLogP1.02
TPSA100.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxyethyl)-3-methylimidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium (CID 12040511) is bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium is COCCn1cc[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-(2-methoxyethyl)-3-methylimidazol-3-ium?
The InChIKey is QTWXKUATXFJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O.C2F6NO4S2/c1-8-3-4-9(7-8)5-6-10-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,7H,5-6H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium has a molecular weight of 421.34 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-(2-methoxyethyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 12040511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).