zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride

C16H18Cl3N3OZn — CID 56841855

IUPACzinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3oc2c1.[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C16H18N3O.3ClH.Zn/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;3*1H;/q+1;;;;+2/p-3
InChIKeyUNIXSDSNQIVOEI-UHFFFAOYSA-K
MW440.09 g/mol
LogP-6.96
Rot. Bonds1

About zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride

zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride (PubChem CID 56841855) has the molecular formula C16H18Cl3N3OZn and a molecular weight of 440.09 g/mol. Its IUPAC name is zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride.

Molecular Properties

Compound Namezinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride
PubChem CID56841855
Molecular FormulaC16H18Cl3N3OZn
Molecular Weight440.09 g/mol
Exact Mass436.98
IUPAC Namezinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3oc2c1.[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C16H18N3O.3ClH.Zn/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;3*1H;/q+1;;;;+2/p-3
InChIKeyUNIXSDSNQIVOEI-UHFFFAOYSA-K
XLogP-6.96
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.09
LogP ≤ 5-6.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_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 zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride?
The IUPAC name of zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride (CID 56841855) is zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride.
What is the SMILES notation for zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride?
The canonical SMILES for zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride is CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3oc2c1.[Cl-].[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride?
The InChIKey is UNIXSDSNQIVOEI-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H18N3O.3ClH.Zn/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;3*1H;/q+1;;;;+2/p-3.
What are the key properties of zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride?
zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride has a molecular weight of 440.09 g/mol, XLogP of -6.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride is sourced from PubChem (CID 56841855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).