2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol

C25H26N4O — CID 168730582

IUPAC2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol
SMILESCC(C)CN(c1cccc(-n2[c-][n+](C)cc2)c1)c1cccc(-c2ccccc2O)n1
InChIInChI=1S/C25H26N4O/c1-19(2)17-29(21-9-6-8-20(16-21)28-15-14-27(3)18-28)25-13-7-11-23(26-25)22-10-4-5-12-24(22)30/h4-16,19,30H,17H2,1-3H3
InChIKeyTXZLFEZHMNYTLG-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.66
Rot. Bonds6

About 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol

2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol (PubChem CID 168730582) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol
PubChem CID168730582
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol
SMILESCC(C)CN(c1cccc(-n2[c-][n+](C)cc2)c1)c1cccc(-c2ccccc2O)n1
InChIInChI=1S/C25H26N4O/c1-19(2)17-29(21-9-6-8-20(16-21)28-15-14-27(3)18-28)25-13-7-11-23(26-25)22-10-4-5-12-24(22)30/h4-16,19,30H,17H2,1-3H3
InChIKeyTXZLFEZHMNYTLG-UHFFFAOYSA-N
XLogP4.66
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,18-dimethyl-10-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 165164098
2-[6-[3-[4-(1-phenylethyl)-N-pyridin-2-ylanilino]phenyl]-2-pyridinyl]phenol
CID 164742080
2-(6-fluoro-2-pyridinyl)phenol
CID 136595488
2-[4-tert-butyl-6-[4-tert-butyl-6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;2-[6-[2-[6-(2-hydroxyphenyl)pyrazin-2-yl]propan-2-yl]pyrazin-2-yl]phenol;2-[6-(N-[6-(2-hydroxyphenyl)-2-pyridinyl]anilino)-2-pyridinyl]phenol;2-[6-[2-[6-(2-hydroxyphenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]phenol;platinum;platinum(2+);2-[6-[2-[6-(2-sulfidophenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]benzenethiolate
CID 162066174
2-[6-[3-(2-phenylpropan-2-yl)-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-2-pyridinyl]phenol;platinum
CID 164742111
CID 164734053
CID 164734053
N-phenyl-6-pyridin-2-yl-N-(3-pyrrol-1-ylphenyl)pyridin-2-amine
CID 58704261
(2R)-1-(N-methylanilino)propan-2-ol
CID 39236034
chloroplatinum;3,5-dimethyl-1-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]pyrazole
CID 58130237
2-[4-tert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel
CID 153499003
acetic acid;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;manganese;methane
CID 158800037
2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol
CID 163401681

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol?
The IUPAC name of 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol (CID 168730582) is 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol?
The canonical SMILES for 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol is CC(C)CN(c1cccc(-n2[c-][n+](C)cc2)c1)c1cccc(-c2ccccc2O)n1.
What is the InChIKey of 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol?
The InChIKey is TXZLFEZHMNYTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-19(2)17-29(21-9-6-8-20(16-21)28-15-14-27(3)18-28)25-13-7-11-23(26-25)22-10-4-5-12-24(22)30/h4-16,19,30H,17H2,1-3H3.
What are the key properties of 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol?
2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol has a molecular weight of 398.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)-N-(2-methylpropyl)anilino]-2-pyridinyl]phenol is sourced from PubChem (CID 168730582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).