4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol

C14H15N2O+ — CID 23065101

IUPAC4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol
SMILESC[n+]1ccc(/C=N/Cc2ccc(O)cc2)cc1
InChIInChI=1S/C14H14N2O/c1-16-8-6-13(7-9-16)11-15-10-12-2-4-14(17)5-3-12/h2-9,11H,10H2,1H3/p+1/b15-11+
InChIKeySEHASBTUBYSTAO-RVDMUPIBSA-O
MW227.29 g/mol
LogP1.84
Rot. Bonds3

About 4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol

4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol (PubChem CID 23065101) has the molecular formula C14H15N2O+ and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol.

Molecular Properties

Compound Name4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol
PubChem CID23065101
Molecular FormulaC14H15N2O+
Molecular Weight227.29 g/mol
Exact Mass227.12
IUPAC Name4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol
SMILESC[n+]1ccc(/C=N/Cc2ccc(O)cc2)cc1
InChIInChI=1S/C14H14N2O/c1-16-8-6-13(7-9-16)11-15-10-12-2-4-14(17)5-3-12/h2-9,11H,10H2,1H3/p+1/b15-11+
InChIKeySEHASBTUBYSTAO-RVDMUPIBSA-O
XLogP1.84
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-4-yl)methylideneamino]methyl]phenol?
The IUPAC name of 4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol (CID 23065101) is 4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol.
What is the SMILES notation for 4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol?
The canonical SMILES for 4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol is C[n+]1ccc(/C=N/Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol?
The InChIKey is SEHASBTUBYSTAO-RVDMUPIBSA-O. The full InChI is InChI=1S/C14H14N2O/c1-16-8-6-13(7-9-16)11-15-10-12-2-4-14(17)5-3-12/h2-9,11H,10H2,1H3/p+1/b15-11+.
What are the key properties of 4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol?
4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol has a molecular weight of 227.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpyridin-1-ium-4-yl)methylideneamino]methyl]phenol is sourced from PubChem (CID 23065101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).