bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium

C17H28F6N4O4S2 — CID 140870297

IUPACbis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium
SMILESC=Cc1c[n+](CCCCCCCCCC)nn1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H28N3.C2F6NO4S2/c1-4-6-7-8-9-10-11-12-13-18-14-15(5-2)17(3)16-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5,14H,2,4,6-13H2,1,3H3;/q+1;-1
InChIKeySJUXPKPRCVHTCZ-UHFFFAOYSA-N
MW530.56 g/mol
LogP4.55
Rot. Bonds12

About bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium

bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium (PubChem CID 140870297) has the molecular formula C17H28F6N4O4S2 and a molecular weight of 530.56 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium
PubChem CID140870297
Molecular FormulaC17H28F6N4O4S2
Molecular Weight530.56 g/mol
Exact Mass530.15
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium
SMILESC=Cc1c[n+](CCCCCCCCCC)nn1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H28N3.C2F6NO4S2/c1-4-6-7-8-9-10-11-12-13-18-14-15(5-2)17(3)16-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5,14H,2,4,6-13H2,1,3H3;/q+1;-1
InChIKeySJUXPKPRCVHTCZ-UHFFFAOYSA-N
XLogP4.55
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 54.55
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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Related Compounds

bis(trifluoromethylsulfonyl)azanide;2-(4-ethenyl-3-methyltriazol-1-ium-1-yl)ethanol
CID 140870300
bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
CID 156755275
bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 162511778
bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium
CID 142678504
bis(trifluoromethylsulfonyl)azanide;1-decyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 10908041
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
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
(3-methyl-1-tetradecyltriazol-1-ium-4-yl)methyl acetate
CID 162624494
bis(trifluoromethylsulfonyl)azanide;triheptylazanium
CID 134716538
bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium (CID 140870297) is bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium is C=Cc1c[n+](CCCCCCCCCC)nn1C.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-ethenyl-3-methyltriazol-1-ium?
The InChIKey is SJUXPKPRCVHTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N3.C2F6NO4S2/c1-4-6-7-8-9-10-11-12-13-18-14-15(5-2)17(3)16-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5,14H,2,4,6-13H2,1,3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-decyl-4-ethenyl-3-methyltriazol-1-ium has a molecular weight of 530.56 g/mol, XLogP of 4.55, 12 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-ethenyl-3-methyltriazol-1-ium is sourced from PubChem (CID 140870297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).