[7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride

C16H19ClN4O2S — CID 118946429

IUPAC[7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(c1)SC1=C(C=CC(=[N+](C)C)C1[N+](=O)[O-])N2.[Cl-]
InChIInChI=1S/C16H19N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9,15,17H,1-4H3;1H/q+1;/p-1
InChIKeyMINREVQSJOGPJK-UHFFFAOYSA-M
MW366.87 g/mol
LogP-0.59
Rot. Bonds2

About [7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride

[7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride (PubChem CID 118946429) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is [7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride
PubChem CID118946429
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name[7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(c1)SC1=C(C=CC(=[N+](C)C)C1[N+](=O)[O-])N2.[Cl-]
InChIInChI=1S/C16H19N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9,15,17H,1-4H3;1H/q+1;/p-1
InChIKeyMINREVQSJOGPJK-UHFFFAOYSA-M
XLogP-0.59
TPSA61.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride?
The IUPAC name of [7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride (CID 118946429) is [7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride is CN(C)c1ccc2c(c1)SC1=C(C=CC(=[N+](C)C)C1[N+](=O)[O-])N2.[Cl-].
What is the InChIKey of [7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride?
The InChIKey is MINREVQSJOGPJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9,15,17H,1-4H3;1H/q+1;/p-1.
What are the key properties of [7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride?
[7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride has a molecular weight of 366.87 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-4-nitro-4,10-dihydrophenothiazin-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 118946429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).