6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid

C46H50F15N11O15S5 — CID 25041925

IUPAC6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid
SMILESCN(C)c1cc[n+](-c2c(-[n+]3ccc(N(C)C)cc3)c(-[n+]3ccc(N(C)C)cc3)c3c(nc4cc(N(C)C)ccn43)c2-[n+]2ccc(N(C)C)cc2)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.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C41H49N11.5CHF3O3S/c1-43(2)30-11-20-48(21-12-30)37-36-38(52-28-19-34(47(9)10)29-35(52)42-36)40(50-24-15-32(16-25-50)45(5)6)41(51-26-17-33(18-27-51)46(7)8)39(37)49-22-13-31(14-23-49)44(3)4;5*2-1(3,4)8(5,6)7/h11-29H,1-10H3;5*(H,5,6,7)/q+4;;;;;/p-4
InChIKeyXMDMLMTWQXKRLG-UHFFFAOYSA-J
MW1442.27 g/mol
LogP4.52
Rot. Bonds9

About 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid

6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid (PubChem CID 25041925) has the molecular formula C46H50F15N11O15S5 and a molecular weight of 1442.27 g/mol. Its IUPAC name is 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid
PubChem CID25041925
Molecular FormulaC46H50F15N11O15S5
Molecular Weight1442.27 g/mol
Exact Mass1441.19
IUPAC Name6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid
SMILESCN(C)c1cc[n+](-c2c(-[n+]3ccc(N(C)C)cc3)c(-[n+]3ccc(N(C)C)cc3)c3c(nc4cc(N(C)C)ccn43)c2-[n+]2ccc(N(C)C)cc2)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.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C41H49N11.5CHF3O3S/c1-43(2)30-11-20-48(21-12-30)37-36-38(52-28-19-34(47(9)10)29-35(52)42-36)40(50-24-15-32(16-25-50)45(5)6)41(51-26-17-33(18-27-51)46(7)8)39(37)49-22-13-31(14-23-49)44(3)4;5*2-1(3,4)8(5,6)7/h11-29H,1-10H3;5*(H,5,6,7)/q+4;;;;;/p-4
InChIKeyXMDMLMTWQXKRLG-UHFFFAOYSA-J
XLogP4.52
TPSA332.19 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001442.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
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'}

Analyze 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid?
The IUPAC name of 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid (CID 25041925) is 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid.
What is the SMILES notation for 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid?
The canonical SMILES for 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid is CN(C)c1cc[n+](-c2c(-[n+]3ccc(N(C)C)cc3)c(-[n+]3ccc(N(C)C)cc3)c3c(nc4cc(N(C)C)ccn43)c2-[n+]2ccc(N(C)C)cc2)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.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid?
The InChIKey is XMDMLMTWQXKRLG-UHFFFAOYSA-J. The full InChI is InChI=1S/C41H49N11.5CHF3O3S/c1-43(2)30-11-20-48(21-12-30)37-36-38(52-28-19-34(47(9)10)29-35(52)42-36)40(50-24-15-32(16-25-50)45(5)6)41(51-26-17-33(18-27-51)46(7)8)39(37)49-22-13-31(14-23-49)44(3)4;5*2-1(3,4)8(5,6)7/h11-29H,1-10H3;5*(H,5,6,7)/q+4;;;;;/p-4.
What are the key properties of 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid?
6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid has a molecular weight of 1442.27 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrakis[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine;tetrakis(trifluoromethanesulfonate);trifluoromethanesulfonic acid is sourced from PubChem (CID 25041925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).