2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride

C16H20Cl2N2O — CID 12761805

IUPAC2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride
SMILESCC(C)(C)c1cc(Cl)c(O)c(C[n+]2ccc(N)cc2)c1.[Cl-]
InChIInChI=1S/C16H19ClN2O.ClH/c1-16(2,3)12-8-11(15(20)14(17)9-12)10-19-6-4-13(18)5-7-19;/h4-9,18,20H,10H2,1-3H3;1H
InChIKeyZHVWHICJDQROEC-UHFFFAOYSA-N
MW327.26 g/mol
LogP0.27
Rot. Bonds2

About 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride

2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride (PubChem CID 12761805) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride.

Molecular Properties

Compound Name2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride
PubChem CID12761805
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.26 g/mol
Exact Mass326.10
IUPAC Name2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride
SMILESCC(C)(C)c1cc(Cl)c(O)c(C[n+]2ccc(N)cc2)c1.[Cl-]
InChIInChI=1S/C16H19ClN2O.ClH/c1-16(2,3)12-8-11(15(20)14(17)9-12)10-19-6-4-13(18)5-7-19;/h4-9,18,20H,10H2,1-3H3;1H
InChIKeyZHVWHICJDQROEC-UHFFFAOYSA-N
XLogP0.27
TPSA50.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride?
The IUPAC name of 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride (CID 12761805) is 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride.
What is the SMILES notation for 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride?
The canonical SMILES for 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride is CC(C)(C)c1cc(Cl)c(O)c(C[n+]2ccc(N)cc2)c1.[Cl-].
What is the InChIKey of 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride?
The InChIKey is ZHVWHICJDQROEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O.ClH/c1-16(2,3)12-8-11(15(20)14(17)9-12)10-19-6-4-13(18)5-7-19;/h4-9,18,20H,10H2,1-3H3;1H.
What are the key properties of 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride?
2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride has a molecular weight of 327.26 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminopyridin-1-ium-1-yl)methyl]-4-tert-butyl-6-chlorophenol chloride is sourced from PubChem (CID 12761805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).