[1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

C27H26F3N2O4S+ — CID 22663539

IUPAC[1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccccc3OCc3ccccc3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1
InChIInChI=1S/C27H26F3N2O4S/c28-27(29,30)20-37(33,34)32(16-6-9-22(17-31)18-32)23-12-14-24(15-13-23)36-26-11-5-4-10-25(26)35-19-21-7-2-1-3-8-21/h1-15,18H,16-17,19-20,31H2/q+1
InChIKeyPQPRCGUTVBIIMM-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.67
Rot. Bonds9

About [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine

[1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663539) has the molecular formula C27H26F3N2O4S+ and a molecular weight of 531.58 g/mol. Its IUPAC name is [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663539
Molecular FormulaC27H26F3N2O4S+
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Name[1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccccc3OCc3ccccc3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1
InChIInChI=1S/C27H26F3N2O4S/c28-27(29,30)20-37(33,34)32(16-6-9-22(17-31)18-32)23-12-14-24(15-13-23)36-26-11-5-4-10-25(26)35-19-21-7-2-1-3-8-21/h1-15,18H,16-17,19-20,31H2/q+1
InChIKeyPQPRCGUTVBIIMM-UHFFFAOYSA-N
XLogP5.67
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663539) is [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is NCC1=C[N+](c2ccc(Oc3ccccc3OCc3ccccc3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1.
What is the InChIKey of [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is PQPRCGUTVBIIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N2O4S/c28-27(29,30)20-37(33,34)32(16-6-9-22(17-31)18-32)23-12-14-24(15-13-23)36-26-11-5-4-10-25(26)35-19-21-7-2-1-3-8-21/h1-15,18H,16-17,19-20,31H2/q+1.
What are the key properties of [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 531.58 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-phenylmethoxyphenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).