[7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium

C20H25ClN3O5+ — CID 87172741

IUPAC[7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1cc(O[Cl+3]([O-])([O-])[O-])c2nc3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C20H25ClN3O5/c1-5-23(6-2)14-9-10-16-17(11-14)28-18-12-15(24(7-3)8-4)13-19(20(18)22-16)29-21(25,26)27/h9-13H,5-8H2,1-4H3/q+1
InChIKeyHTDWODDFUUEGJT-UHFFFAOYSA-N
MW422.89 g/mol
LogP-0.13
Rot. Bonds7

About [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium

[7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium (PubChem CID 87172741) has the molecular formula C20H25ClN3O5+ and a molecular weight of 422.89 g/mol. Its IUPAC name is [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium
PubChem CID87172741
Molecular FormulaC20H25ClN3O5+
Molecular Weight422.89 g/mol
Exact Mass422.15
IUPAC Name[7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1cc(O[Cl+3]([O-])([O-])[O-])c2nc3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C20H25ClN3O5/c1-5-23(6-2)14-9-10-16-17(11-14)28-18-12-15(24(7-3)8-4)13-19(20(18)22-16)29-21(25,26)27/h9-13H,5-8H2,1-4H3/q+1
InChIKeyHTDWODDFUUEGJT-UHFFFAOYSA-N
XLogP-0.13
TPSA110.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium?
The IUPAC name of [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium (CID 87172741) is [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium.
What is the SMILES notation for [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium?
The canonical SMILES for [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium is CCN(CC)c1cc(O[Cl+3]([O-])([O-])[O-])c2nc3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium?
The InChIKey is HTDWODDFUUEGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN3O5/c1-5-23(6-2)14-9-10-16-17(11-14)28-18-12-15(24(7-3)8-4)13-19(20(18)22-16)29-21(25,26)27/h9-13H,5-8H2,1-4H3/q+1.
What are the key properties of [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium?
[7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium has a molecular weight of 422.89 g/mol, XLogP of -0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium is sourced from PubChem (CID 87172741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).