[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate

C16H28ClN3O5S — CID 51001877

IUPAC[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.O.O.[Cl-]
InChIInChI=1S/C16H18N3S.ClH.5H2O/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;1H;5*1H2/q+1;;;;;;/p-1
InChIKeyMPJUMPKAHSMDLF-UHFFFAOYSA-M
MW409.94 g/mol
LogP-4.62
Rot. Bonds1

About [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate

[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate (PubChem CID 51001877) has the molecular formula C16H28ClN3O5S and a molecular weight of 409.94 g/mol. Its IUPAC name is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate.

Molecular Properties

Compound Name[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate
PubChem CID51001877
Molecular FormulaC16H28ClN3O5S
Molecular Weight409.94 g/mol
Exact Mass409.14
IUPAC Name[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.O.O.[Cl-]
InChIInChI=1S/C16H18N3S.ClH.5H2O/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;1H;5*1H2/q+1;;;;;;/p-1
InChIKeyMPJUMPKAHSMDLF-UHFFFAOYSA-M
XLogP-4.62
TPSA176.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 5-4.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate?
The IUPAC name of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate (CID 51001877) is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate.
What is the SMILES notation for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate?
The canonical SMILES for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate is CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.O.O.[Cl-].
What is the InChIKey of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate?
The InChIKey is MPJUMPKAHSMDLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N3S.ClH.5H2O/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;1H;5*1H2/q+1;;;;;;/p-1.
What are the key properties of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate?
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate has a molecular weight of 409.94 g/mol, XLogP of -4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;pentahydrate is sourced from PubChem (CID 51001877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).