4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride

C16H19Cl2NO — CID 12761803

IUPAC4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride
SMILESCC(C)(C)c1cc(Cl)c(O)c(C[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C16H18ClNO.ClH/c1-16(2,3)13-9-12(15(19)14(17)10-13)11-18-7-5-4-6-8-18;/h4-10H,11H2,1-3H3;1H
InChIKeyLHGDTHLJIXKDNY-UHFFFAOYSA-N
MW312.24 g/mol
LogP0.68
Rot. Bonds2

About 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride

4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride (PubChem CID 12761803) has the molecular formula C16H19Cl2NO and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride
PubChem CID12761803
Molecular FormulaC16H19Cl2NO
Molecular Weight312.24 g/mol
Exact Mass311.08
IUPAC Name4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride
SMILESCC(C)(C)c1cc(Cl)c(O)c(C[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C16H18ClNO.ClH/c1-16(2,3)13-9-12(15(19)14(17)10-13)11-18-7-5-4-6-8-18;/h4-10H,11H2,1-3H3;1H
InChIKeyLHGDTHLJIXKDNY-UHFFFAOYSA-N
XLogP0.68
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride?
The IUPAC name of 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride (CID 12761803) is 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride.
What is the SMILES notation for 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride?
The canonical SMILES for 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride is CC(C)(C)c1cc(Cl)c(O)c(C[n+]2ccccc2)c1.[Cl-].
What is the InChIKey of 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride?
The InChIKey is LHGDTHLJIXKDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO.ClH/c1-16(2,3)13-9-12(15(19)14(17)10-13)11-18-7-5-4-6-8-18;/h4-10H,11H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride?
4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride has a molecular weight of 312.24 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-6-(pyridin-1-ium-1-ylmethyl)phenol chloride is sourced from PubChem (CID 12761803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).