4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline

C18H17N4+ — CID 18720656

IUPAC4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline
SMILESC[n+]1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C18H17N4/c1-22-13-5-8-18(14-22)21-20-17-11-9-16(10-12-17)19-15-6-3-2-4-7-15/h2-14,19H,1H3/q+1/b21-20+
InChIKeyPGQXHWYTEIVAJU-QZQOTICOSA-N
MW289.36 g/mol
LogP4.67
Rot. Bonds4

About 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline

4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline (PubChem CID 18720656) has the molecular formula C18H17N4+ and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline
PubChem CID18720656
Molecular FormulaC18H17N4+
Molecular Weight289.36 g/mol
Exact Mass289.14
IUPAC Name4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline
SMILESC[n+]1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C18H17N4/c1-22-13-5-8-18(14-22)21-20-17-11-9-16(10-12-17)19-15-6-3-2-4-7-15/h2-14,19H,1H3/q+1/b21-20+
InChIKeyPGQXHWYTEIVAJU-QZQOTICOSA-N
XLogP4.67
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline?
The IUPAC name of 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline (CID 18720656) is 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline.
What is the SMILES notation for 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline?
The canonical SMILES for 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline is C[n+]1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.
What is the InChIKey of 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline?
The InChIKey is PGQXHWYTEIVAJU-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N4/c1-22-13-5-8-18(14-22)21-20-17-11-9-16(10-12-17)19-15-6-3-2-4-7-15/h2-14,19H,1H3/q+1/b21-20+.
What are the key properties of 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline?
4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline has a molecular weight of 289.36 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline is sourced from PubChem (CID 18720656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).