bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium

C14H18F6N2O5S2 — CID 166527307

IUPACbis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium
SMILESC=C(CCCC)O[n+]1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18NO.C2F6NO4S2/c1-4-5-6-12(3)14-13-9-7-11(2)8-10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-10H,3-6H2,1-2H3;/q+1;-1
InChIKeyAHBXHRQMMRSSFP-UHFFFAOYSA-N
MW472.43 g/mol
LogP3.47
Rot. Bonds7

About bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium (PubChem CID 166527307) has the molecular formula C14H18F6N2O5S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium
PubChem CID166527307
Molecular FormulaC14H18F6N2O5S2
Molecular Weight472.43 g/mol
Exact Mass472.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium
SMILESC=C(CCCC)O[n+]1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18NO.C2F6NO4S2/c1-4-5-6-12(3)14-13-9-7-11(2)8-10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-10H,3-6H2,1-2H3;/q+1;-1
InChIKeyAHBXHRQMMRSSFP-UHFFFAOYSA-N
XLogP3.47
TPSA95.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-hex-1-en-2-yloxy-4-methylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium (CID 166527307) is bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium is C=C(CCCC)O[n+]1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium?
The InChIKey is AHBXHRQMMRSSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO.C2F6NO4S2/c1-4-5-6-12(3)14-13-9-7-11(2)8-10-13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-10H,3-6H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium has a molecular weight of 472.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-hex-1-en-2-yloxy-4-methylpyridin-1-ium is sourced from PubChem (CID 166527307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).