1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate

C23H24F3NO4S — CID 71605549

IUPAC1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(Cc2cc[n+](C)c(COc3ccc(C)cc3)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H24NO.CHF3O3S/c1-17-4-8-19(9-5-17)14-20-12-13-23(3)21(15-20)16-24-22-10-6-18(2)7-11-22;2-1(3,4)8(5,6)7/h4-13,15H,14,16H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHJABZUPXALWZRH-UHFFFAOYSA-M
MW467.51 g/mol
LogP4.35
Rot. Bonds5

About 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate

1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 71605549) has the molecular formula C23H24F3NO4S and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate
PubChem CID71605549
Molecular FormulaC23H24F3NO4S
Molecular Weight467.51 g/mol
Exact Mass467.14
IUPAC Name1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(Cc2cc[n+](C)c(COc3ccc(C)cc3)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H24NO.CHF3O3S/c1-17-4-8-19(9-5-17)14-20-12-13-23(3)21(15-20)16-24-22-10-6-18(2)7-11-22;2-1(3,4)8(5,6)7/h4-13,15H,14,16H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHJABZUPXALWZRH-UHFFFAOYSA-M
XLogP4.35
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 15945632
4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium
CID 146109823
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71606876
1-[4-[[4-(methoxymethyl)phenyl]methoxy]phenyl]sulfonyl-4-methylbenzene
CID 176847126
1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate
CID 11566456
4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514
2-hydroxy-1-[4-[(4-methylphenyl)methoxy]phenyl]ethanone
CID 170162201
2,2,2-trifluoro-1-[3-[(4-methylphenyl)methoxy]phenyl]ethanone
CID 83951355
N,N-dimethyl-4-[(4-methylphenoxy)methyl]benzamide
CID 86978503
5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)pyridine
CID 59391394
1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
CID 23017924

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate (CID 71605549) is 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate is Cc1ccc(Cc2cc[n+](C)c(COc3ccc(C)cc3)c2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is HJABZUPXALWZRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24NO.CHF3O3S/c1-17-4-8-19(9-5-17)14-20-12-13-23(3)21(15-20)16-24-22-10-6-18(2)7-11-22;2-1(3,4)8(5,6)7/h4-13,15H,14,16H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate?
1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 467.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 71605549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).