1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate

C20H16F3N3O3S — CID 164517938

IUPAC1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate
SMILESCn1c(-c2cc[n+](-c3ccccc3)cc2)nc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H16N3.CHF3O3S/c1-21-18-10-6-5-9-17(18)20-19(21)15-11-13-22(14-12-15)16-7-3-2-4-8-16;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBFDDVBWGDWDABF-UHFFFAOYSA-M
MW435.43 g/mol
LogP3.57
Rot. Bonds2

About 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate

1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate (PubChem CID 164517938) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate
PubChem CID164517938
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate
SMILESCn1c(-c2cc[n+](-c3ccccc3)cc2)nc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H16N3.CHF3O3S/c1-21-18-10-6-5-9-17(18)20-19(21)15-11-13-22(14-12-15)16-7-3-2-4-8-16;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBFDDVBWGDWDABF-UHFFFAOYSA-M
XLogP3.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
2-(4-iodophenyl)-1-methylbenzimidazole
CID 23094064
2-(1-methylbenzimidazol-2-yl)phenol
CID 139198195
sodium 1-methylbenzimidazole-2-sulfonate
CID 16637177
3-[4-(1-methylbenzimidazol-2-yl)phenoxy]propanoic acid
CID 167855437
2-phenyl-1-(trifluoromethyl)benzimidazole
CID 123856722
1-methyl-2-thiophen-2-ylbenzimidazole
CID 931177
(NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole
CID 139118084
cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)
CID 162291421
1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-4-phenyl-2-pyridinyl]benzimidazole
CID 15804948
3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)
CID 13172324

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate (CID 164517938) is 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate is Cn1c(-c2cc[n+](-c3ccccc3)cc2)nc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate?
The InChIKey is BFDDVBWGDWDABF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N3.CHF3O3S/c1-21-18-10-6-5-9-17(18)20-19(21)15-11-13-22(14-12-15)16-7-3-2-4-8-16;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate?
1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate has a molecular weight of 435.43 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate is sourced from PubChem (CID 164517938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).