(7-aminophenothiazin-3-ylidene)azanium acetate

C14H13N3O2S — CID 2724414

IUPAC(7-aminophenothiazin-3-ylidene)azanium acetate
SMILESCC(=O)[O-].Nc1ccc2nc3ccc(=[NH2+])cc-3sc2c1
InChIInChI=1S/C12H9N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6,13H,14H2;1H3,(H,3,4)
InChIKeyJOIRQYHDJINFGA-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.60
Rot. Bonds

About (7-aminophenothiazin-3-ylidene)azanium acetate

(7-aminophenothiazin-3-ylidene)azanium acetate (PubChem CID 2724414) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is (7-aminophenothiazin-3-ylidene)azanium acetate.

Molecular Properties

Compound Name(7-aminophenothiazin-3-ylidene)azanium acetate
PubChem CID2724414
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name(7-aminophenothiazin-3-ylidene)azanium acetate
SMILESCC(=O)[O-].Nc1ccc2nc3ccc(=[NH2+])cc-3sc2c1
InChIInChI=1S/C12H9N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6,13H,14H2;1H3,(H,3,4)
InChIKeyJOIRQYHDJINFGA-UHFFFAOYSA-N
XLogP-0.60
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Giemsa Stain
CID 13735
3-Imino-3H-phenothiazin-7-amine-hydrogen chloride (1:1)
CID 65043
7-Amino-3H-phenothiazin-3-iminium
CID 462371
Azure C
CID 135421845
azure C cation
CID 135544496
C13H12ClN3S
CID 14274776
7-Iminophenothiazin-3-amine;hydrochloride
CID 65045
3-Amino-7-(dimethylamino)phenothiazin-5-ium
CID 13736
2-Methylphenothiazin-5-ium-3,7-diamine
CID 5278833
3-Imino-3H-phenothiazin-7-amine
CID 65044
Perchloric acid--3-imino-3H-phenothiazin-7-amine (1/1)
CID 9927409
(3,7-Diaminophenothiazin-5-yl) acetate
CID 13463167

Frequently Asked Questions

What is the IUPAC name of (7-aminophenothiazin-3-ylidene)azanium acetate?
The IUPAC name of (7-aminophenothiazin-3-ylidene)azanium acetate (CID 2724414) is (7-aminophenothiazin-3-ylidene)azanium acetate.
What is the SMILES notation for (7-aminophenothiazin-3-ylidene)azanium acetate?
The canonical SMILES for (7-aminophenothiazin-3-ylidene)azanium acetate is CC(=O)[O-].Nc1ccc2nc3ccc(=[NH2+])cc-3sc2c1.
What is the InChIKey of (7-aminophenothiazin-3-ylidene)azanium acetate?
The InChIKey is JOIRQYHDJINFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6,13H,14H2;1H3,(H,3,4).
What are the key properties of (7-aminophenothiazin-3-ylidene)azanium acetate?
(7-aminophenothiazin-3-ylidene)azanium acetate has a molecular weight of 287.34 g/mol, XLogP of -0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-aminophenothiazin-3-ylidene)azanium acetate is sourced from PubChem (CID 2724414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).