bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium

C17H27F9N4O4S2 — CID 10908041

IUPACbis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCCCCCCCCn1c[n+](CCC(F)(F)F)cn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H27F3N3.C2F6NO4S2/c1-2-3-4-5-6-7-8-9-11-21-14-20(13-19-21)12-10-15(16,17)18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-14H,2-12H2,1H3;/q+1;-1
InChIKeyYPYIQVYHZYKLGF-UHFFFAOYSA-N
MW586.54 g/mol
LogP5.32
Rot. Bonds13

About bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium

bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (PubChem CID 10908041) has the molecular formula C17H27F9N4O4S2 and a molecular weight of 586.54 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
PubChem CID10908041
Molecular FormulaC17H27F9N4O4S2
Molecular Weight586.54 g/mol
Exact Mass586.13
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
SMILESCCCCCCCCCCn1c[n+](CCC(F)(F)F)cn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H27F3N3.C2F6NO4S2/c1-2-3-4-5-6-7-8-9-11-21-14-20(13-19-21)12-10-15(16,17)18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-14H,2-12H2,1H3;/q+1;-1
InChIKeyYPYIQVYHZYKLGF-UHFFFAOYSA-N
XLogP5.32
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium (CID 10908041) is bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is CCCCCCCCCCn1c[n+](CCC(F)(F)F)cn1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
The InChIKey is YPYIQVYHZYKLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N3.C2F6NO4S2/c1-2-3-4-5-6-7-8-9-11-21-14-20(13-19-21)12-10-15(16,17)18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-14H,2-12H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium?
bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium has a molecular weight of 586.54 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 10908041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).