N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine

C27H23N4O+ — CID 155784480

IUPACN-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine
SMILESC[n+]1ccn(-c2cccc(Oc3cccc(N(c4ccccc4)c4ccccn4)c3)c2)c1
InChIInChI=1S/C27H23N4O/c1-29-17-18-30(21-29)23-11-7-13-25(19-23)32-26-14-8-12-24(20-26)31(22-9-3-2-4-10-22)27-15-5-6-16-28-27/h2-21H,1H3/q+1
InChIKeyIUGBWWSRYKGKKL-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.96
Rot. Bonds6

About N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine

N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine (PubChem CID 155784480) has the molecular formula C27H23N4O+ and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine.

Molecular Properties

Compound NameN-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine
PubChem CID155784480
Molecular FormulaC27H23N4O+
Molecular Weight419.51 g/mol
Exact Mass419.19
IUPAC NameN-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine
SMILESC[n+]1ccn(-c2cccc(Oc3cccc(N(c4ccccc4)c4ccccn4)c3)c2)c1
InChIInChI=1S/C27H23N4O/c1-29-17-18-30(21-29)23-11-7-13-25(19-23)32-26-14-8-12-24(20-26)31(22-9-3-2-4-10-22)27-15-5-6-16-28-27/h2-21H,1H3/q+1
InChIKeyIUGBWWSRYKGKKL-UHFFFAOYSA-N
XLogP5.96
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine?
The IUPAC name of N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine (CID 155784480) is N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine.
What is the SMILES notation for N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine?
The canonical SMILES for N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine is C[n+]1ccn(-c2cccc(Oc3cccc(N(c4ccccc4)c4ccccn4)c3)c2)c1.
What is the InChIKey of N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine?
The InChIKey is IUGBWWSRYKGKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N4O/c1-29-17-18-30(21-29)23-11-7-13-25(19-23)32-26-14-8-12-24(20-26)31(22-9-3-2-4-10-22)27-15-5-6-16-28-27/h2-21H,1H3/q+1.
What are the key properties of N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine?
N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine has a molecular weight of 419.51 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine is sourced from PubChem (CID 155784480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).