4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium

C21H18BrF3NOS+ — CID 153354358

IUPAC4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
SMILESCOc1ccc(C[n+]2ccc(CSc3cc(C(F)(F)F)ccc3Br)cc2)cc1
InChIInChI=1S/C21H18BrF3NOS/c1-27-18-5-2-15(3-6-18)13-26-10-8-16(9-11-26)14-28-20-12-17(21(23,24)25)4-7-19(20)22/h2-12H,13-14H2,1H3/q+1
InChIKeySIWKPLDQXMYTEW-UHFFFAOYSA-N
MW469.35 g/mol
LogP6.10
Rot. Bonds6

About 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium

4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium (PubChem CID 153354358) has the molecular formula C21H18BrF3NOS+ and a molecular weight of 469.35 g/mol. Its IUPAC name is 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
PubChem CID153354358
Molecular FormulaC21H18BrF3NOS+
Molecular Weight469.35 g/mol
Exact Mass468.02
IUPAC Name4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
SMILESCOc1ccc(C[n+]2ccc(CSc3cc(C(F)(F)F)ccc3Br)cc2)cc1
InChIInChI=1S/C21H18BrF3NOS/c1-27-18-5-2-15(3-6-18)13-26-10-8-16(9-11-26)14-28-20-12-17(21(23,24)25)4-7-19(20)22/h2-12H,13-14H2,1H3/q+1
InChIKeySIWKPLDQXMYTEW-UHFFFAOYSA-N
XLogP6.10
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
The IUPAC name of 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium (CID 153354358) is 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
The canonical SMILES for 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium is COc1ccc(C[n+]2ccc(CSc3cc(C(F)(F)F)ccc3Br)cc2)cc1.
What is the InChIKey of 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
The InChIKey is SIWKPLDQXMYTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3NOS/c1-27-18-5-2-15(3-6-18)13-26-10-8-16(9-11-26)14-28-20-12-17(21(23,24)25)4-7-19(20)22/h2-12H,13-14H2,1H3/q+1.
What are the key properties of 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium has a molecular weight of 469.35 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfanylmethyl]-1-[(4-methoxyphenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 153354358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).