(4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride

C6H7Cl3N4O — CID 134895479

IUPAC(4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride
SMILESC[N+](C)=COc1nc(Cl)nc(Cl)n1.[Cl-]
InChIInChI=1S/C6H7Cl2N4O.ClH/c1-12(2)3-13-6-10-4(7)9-5(8)11-6;/h3H,1-2H3;1H/q+1;/p-1
InChIKeyQAGWKPXLTIVSLM-UHFFFAOYSA-M
MW257.51 g/mol
LogP-2.14
Rot. Bonds2

About (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride

(4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride (PubChem CID 134895479) has the molecular formula C6H7Cl3N4O and a molecular weight of 257.51 g/mol. Its IUPAC name is (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride.

Molecular Properties

Compound Name(4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride
PubChem CID134895479
Molecular FormulaC6H7Cl3N4O
Molecular Weight257.51 g/mol
Exact Mass255.97
IUPAC Name(4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride
SMILESC[N+](C)=COc1nc(Cl)nc(Cl)n1.[Cl-]
InChIInChI=1S/C6H7Cl2N4O.ClH/c1-12(2)3-13-6-10-4(7)9-5(8)11-6;/h3H,1-2H3;1H/q+1;/p-1
InChIKeyQAGWKPXLTIVSLM-UHFFFAOYSA-M
XLogP-2.14
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.51
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride?
The IUPAC name of (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride (CID 134895479) is (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride.
What is the SMILES notation for (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride?
The canonical SMILES for (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride is C[N+](C)=COc1nc(Cl)nc(Cl)n1.[Cl-].
What is the InChIKey of (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride?
The InChIKey is QAGWKPXLTIVSLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7Cl2N4O.ClH/c1-12(2)3-13-6-10-4(7)9-5(8)11-6;/h3H,1-2H3;1H/q+1;/p-1.
What are the key properties of (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride?
(4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride has a molecular weight of 257.51 g/mol, XLogP of -2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-1,3,5-triazin-2-yl)oxymethylidene-dimethylazanium chloride is sourced from PubChem (CID 134895479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).