4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine

C14H12Cl4N3O+ — CID 86257000

IUPAC4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine
SMILESClc1nc(Cl)c(Cl)c(-[n+]2ccc(N3CCOCC3)cc2)c1Cl
InChIInChI=1S/C14H12Cl4N3O/c15-10-12(11(16)14(18)19-13(10)17)21-3-1-9(2-4-21)20-5-7-22-8-6-20/h1-4H,5-8H2/q+1
InChIKeyIGQCRUXCWABTNR-UHFFFAOYSA-N
MW380.08 g/mol
LogP3.81
Rot. Bonds2

About 4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine

4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine (PubChem CID 86257000) has the molecular formula C14H12Cl4N3O+ and a molecular weight of 380.08 g/mol. Its IUPAC name is 4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine.

Molecular Properties

Compound Name4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine
PubChem CID86257000
Molecular FormulaC14H12Cl4N3O+
Molecular Weight380.08 g/mol
Exact Mass377.97
IUPAC Name4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine
SMILESClc1nc(Cl)c(Cl)c(-[n+]2ccc(N3CCOCC3)cc2)c1Cl
InChIInChI=1S/C14H12Cl4N3O/c15-10-12(11(16)14(18)19-13(10)17)21-3-1-9(2-4-21)20-5-7-22-8-6-20/h1-4H,5-8H2/q+1
InChIKeyIGQCRUXCWABTNR-UHFFFAOYSA-N
XLogP3.81
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.08
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine?
The IUPAC name of 4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine (CID 86257000) is 4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine.
What is the SMILES notation for 4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine?
The canonical SMILES for 4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine is Clc1nc(Cl)c(Cl)c(-[n+]2ccc(N3CCOCC3)cc2)c1Cl.
What is the InChIKey of 4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine?
The InChIKey is IGQCRUXCWABTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl4N3O/c15-10-12(11(16)14(18)19-13(10)17)21-3-1-9(2-4-21)20-5-7-22-8-6-20/h1-4H,5-8H2/q+1.
What are the key properties of 4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine?
4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine has a molecular weight of 380.08 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3,5,6-tetrachloro-4-pyridinyl)pyridin-1-ium-4-yl]morpholine is sourced from PubChem (CID 86257000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).