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

C26H24F3N2O4S+ — CID 22663921

IUPAC[1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)(S(=O)(=O)C(F)(F)F)CC=C1
InChIInChI=1S/C26H24F3N2O4S/c27-26(28,29)36(32,33)31(16-4-7-21(17-30)18-31)22-8-10-24(11-9-22)35-25-14-12-23(13-15-25)34-19-20-5-2-1-3-6-20/h1-15,18H,16-17,19,30H2/q+1
InChIKeyXTMTULXRJAROCI-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.63
Rot. Bonds8

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

[1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663921) has the molecular formula C26H24F3N2O4S+ and a molecular weight of 517.55 g/mol. Its IUPAC name is [1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663921
Molecular FormulaC26H24F3N2O4S+
Molecular Weight517.55 g/mol
Exact Mass517.14
IUPAC Name[1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
SMILESNCC1=C[N+](c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)(S(=O)(=O)C(F)(F)F)CC=C1
InChIInChI=1S/C26H24F3N2O4S/c27-26(28,29)36(32,33)31(16-4-7-21(17-30)18-31)22-8-10-24(11-9-22)35-25-14-12-23(13-15-25)34-19-20-5-2-1-3-6-20/h1-15,18H,16-17,19,30H2/q+1
InChIKeyXTMTULXRJAROCI-UHFFFAOYSA-N
XLogP5.63
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.63
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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Related Compounds

4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
CID 22663668
[4-(4-phenylmethoxyphenoxy)phenyl]methanamine
CID 139985270
4-phenylmethoxybenzoic acid
CID 68896574
phenoxymethylbenzene;sulfuric acid
CID 68982967
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
(1R)-3,3,3-trifluoro-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171211177
[4-(4-phenylmethoxyphenoxy)-2-pyridinyl]methanamine
CID 69017208
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine (CID 22663921) is [1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is NCC1=C[N+](c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)(S(=O)(=O)C(F)(F)F)CC=C1.
What is the InChIKey of [1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is XTMTULXRJAROCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N2O4S/c27-26(28,29)36(32,33)31(16-4-7-21(17-30)18-31)22-8-10-24(11-9-22)35-25-14-12-23(13-15-25)34-19-20-5-2-1-3-6-20/h1-15,18H,16-17,19,30H2/q+1.
What are the key properties of [1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine?
[1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 517.55 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-phenylmethoxyphenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).