tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride

C61H57Cl2F12N15O18S4 — CID 139091448

IUPACtris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride
SMILESC[n+]1ccc(NC(=O)c2cccc(C(=O)Nc3cc[n+](C)cc3)n2)cc1.C[n+]1ccc(NC(=O)c2cccc(C(=O)Nc3cc[n+](C)cc3)n2)cc1.C[n+]1ccc(NC(=O)c2cccc(C(=O)Nc3cc[n+](C)cc3)n2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/3C19H17N5O2.4CHF3O3S.2ClH/c3*1-23-10-6-14(7-11-23)20-18(25)16-4-3-5-17(22-16)19(26)21-15-8-12-24(2)13-9-15;4*2-1(3,4)8(5,6)7;;/h3*3-13H,1-2H3;4*(H,5,6,7);2*1H
InChIKeyMZDSWSTUWQENKY-UHFFFAOYSA-N
MW1715.36 g/mol
LogP-2.08
Rot. Bonds12

About tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride

tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride (PubChem CID 139091448) has the molecular formula C61H57Cl2F12N15O18S4 and a molecular weight of 1715.36 g/mol. Its IUPAC name is tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride.

Molecular Properties

Compound Nametris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride
PubChem CID139091448
Molecular FormulaC61H57Cl2F12N15O18S4
Molecular Weight1715.36 g/mol
Exact Mass1713.21
IUPAC Nametris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride
SMILESC[n+]1ccc(NC(=O)c2cccc(C(=O)Nc3cc[n+](C)cc3)n2)cc1.C[n+]1ccc(NC(=O)c2cccc(C(=O)Nc3cc[n+](C)cc3)n2)cc1.C[n+]1ccc(NC(=O)c2cccc(C(=O)Nc3cc[n+](C)cc3)n2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/3C19H17N5O2.4CHF3O3S.2ClH/c3*1-23-10-6-14(7-11-23)20-18(25)16-4-3-5-17(22-16)19(26)21-15-8-12-24(2)13-9-15;4*2-1(3,4)8(5,6)7;;/h3*3-13H,1-2H3;4*(H,5,6,7);2*1H
InChIKeyMZDSWSTUWQENKY-UHFFFAOYSA-N
XLogP-2.08
TPSA465.35 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.36
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride?
The IUPAC name of tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride (CID 139091448) is tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride.
What is the SMILES notation for tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride?
The canonical SMILES for tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride is C[n+]1ccc(NC(=O)c2cccc(C(=O)Nc3cc[n+](C)cc3)n2)cc1.C[n+]1ccc(NC(=O)c2cccc(C(=O)Nc3cc[n+](C)cc3)n2)cc1.C[n+]1ccc(NC(=O)c2cccc(C(=O)Nc3cc[n+](C)cc3)n2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cl-].[Cl-].
What is the InChIKey of tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride?
The InChIKey is MZDSWSTUWQENKY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H17N5O2.4CHF3O3S.2ClH/c3*1-23-10-6-14(7-11-23)20-18(25)16-4-3-5-17(22-16)19(26)21-15-8-12-24(2)13-9-15;4*2-1(3,4)8(5,6)7;;/h3*3-13H,1-2H3;4*(H,5,6,7);2*1H.
What are the key properties of tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride?
tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride has a molecular weight of 1715.36 g/mol, XLogP of -2.08, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-N,6-N-bis(1-methylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide);tetrakis(trifluoromethanesulfonate);dichloride is sourced from PubChem (CID 139091448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).