bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium

C46H74F12N4O8S4 — CID 162511778

IUPACbis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C42H74N2.2C2F6NO4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43-37-31-41(32-38-43)42-33-39-44(40-34-42)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h31-34,37-40H,3-30,35-36H2,1-2H3;;/q+2;2*-1
InChIKeyQRLCTTXGGQDTDQ-UHFFFAOYSA-N
MW1167.36 g/mol
LogP15.01
Rot. Bonds35

About bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium

bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 162511778) has the molecular formula C46H74F12N4O8S4 and a molecular weight of 1167.36 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID162511778
Molecular FormulaC46H74F12N4O8S4
Molecular Weight1167.36 g/mol
Exact Mass1166.42
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C42H74N2.2C2F6NO4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43-37-31-41(32-38-43)42-33-39-44(40-34-42)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h31-34,37-40H,3-30,35-36H2,1-2H3;;/q+2;2*-1
InChIKeyQRLCTTXGGQDTDQ-UHFFFAOYSA-N
XLogP15.01
TPSA172.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.36
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium with MolForge

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Related Compounds

1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium
CID 142678504
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
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
bis(trifluoromethylsulfonyl)azanide;1-ethenyl-3-heptadecylimidazol-3-ium
CID 156755275

Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium (CID 162511778) is bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is QRLCTTXGGQDTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74N2.2C2F6NO4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43-37-31-41(32-38-43)42-33-39-44(40-34-42)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h31-34,37-40H,3-30,35-36H2,1-2H3;;/q+2;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium?
bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 1167.36 g/mol, XLogP of 15.01, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 162511778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).