[7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium

C16H22N3S+ — CID 59002657

IUPAC[7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium
SMILESCN(C)C1=CC2SC3=CC(=[N+](C)C)C=CC3NC2C=C1
InChIInChI=1S/C16H22N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,13-15,17H,1-4H3/q+1
InChIKeyZSZFSDFTTBWSQE-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.61
Rot. Bonds1

About [7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium

[7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium (PubChem CID 59002657) has the molecular formula C16H22N3S+ and a molecular weight of 288.44 g/mol. Its IUPAC name is [7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium
PubChem CID59002657
Molecular FormulaC16H22N3S+
Molecular Weight288.44 g/mol
Exact Mass288.15
IUPAC Name[7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium
SMILESCN(C)C1=CC2SC3=CC(=[N+](C)C)C=CC3NC2C=C1
InChIInChI=1S/C16H22N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,13-15,17H,1-4H3/q+1
InChIKeyZSZFSDFTTBWSQE-UHFFFAOYSA-N
XLogP1.61
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium (CID 59002657) is [7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium is CN(C)C1=CC2SC3=CC(=[N+](C)C)C=CC3NC2C=C1.
What is the InChIKey of [7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is ZSZFSDFTTBWSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,13-15,17H,1-4H3/q+1.
What are the key properties of [7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 288.44 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-5a,9a,10,10a-tetrahydrophenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 59002657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).