bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

C25H25F12N4O11PS4 — CID 170901094

IUPACbis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCc1cc(C)c(-[n+]2ccc(-c3cc[n+](CCP(=O)(O)O)cc3)cc2)c(C)c1.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/C21H23N2O3P.2C2F6NO4S2/c1-16-14-17(2)21(18(3)15-16)23-10-6-20(7-11-23)19-4-8-22(9-5-19)12-13-27(24,25)26;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-11,14-15H,12-13H2,1-3H3;;/q;2*-1/p+2
InChIKeyPKDBMCIASBRPNN-UHFFFAOYSA-P
MW944.71 g/mol
LogP5.14
Rot. Bonds9

About bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 170901094) has the molecular formula C25H25F12N4O11PS4 and a molecular weight of 944.71 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID170901094
Molecular FormulaC25H25F12N4O11PS4
Molecular Weight944.71 g/mol
Exact Mass943.99
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCc1cc(C)c(-[n+]2ccc(-c3cc[n+](CCP(=O)(O)O)cc3)cc2)c(C)c1.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/C21H23N2O3P.2C2F6NO4S2/c1-16-14-17(2)21(18(3)15-16)23-10-6-20(7-11-23)19-4-8-22(9-5-19)12-13-27(24,25)26;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-11,14-15H,12-13H2,1-3H3;;/q;2*-1/p+2
InChIKeyPKDBMCIASBRPNN-UHFFFAOYSA-P
XLogP5.14
TPSA230.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.71
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 170901094) is bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is Cc1cc(C)c(-[n+]2ccc(-c3cc[n+](CCP(=O)(O)O)cc3)cc2)c(C)c1.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);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is PKDBMCIASBRPNN-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23N2O3P.2C2F6NO4S2/c1-16-14-17(2)21(18(3)15-16)23-10-6-20(7-11-23)19-4-8-22(9-5-19)12-13-27(24,25)26;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-11,14-15H,12-13H2,1-3H3;;/q;2*-1/p+2.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 944.71 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);2-[4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 170901094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).