7-(dibutylamino)phenothiazin-3-one

C20H24N2OS — CID 66563098

IUPAC7-(dibutylamino)phenothiazin-3-one
SMILESCCCCN(CCCC)c1ccc2nc3ccc(=O)cc-3sc2c1
InChIInChI=1S/C20H24N2OS/c1-3-5-11-22(12-6-4-2)15-7-9-17-19(13-15)24-20-14-16(23)8-10-18(20)21-17/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyBEQBSJMGWAQWEW-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.17
Rot. Bonds7

About 7-(dibutylamino)phenothiazin-3-one

7-(dibutylamino)phenothiazin-3-one (PubChem CID 66563098) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 7-(dibutylamino)phenothiazin-3-one.

Molecular Properties

Compound Name7-(dibutylamino)phenothiazin-3-one
PubChem CID66563098
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name7-(dibutylamino)phenothiazin-3-one
SMILESCCCCN(CCCC)c1ccc2nc3ccc(=O)cc-3sc2c1
InChIInChI=1S/C20H24N2OS/c1-3-5-11-22(12-6-4-2)15-7-9-17-19(13-15)24-20-14-16(23)8-10-18(20)21-17/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyBEQBSJMGWAQWEW-UHFFFAOYSA-N
XLogP5.17
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methylene Blue
CID 6099
Methylene Blue Trihydrate
CID 104827
Methylene blue cation
CID 4139
3H-Phenothiazin-3-one, 7-(dimethylamino)-
CID 73024
Giemsa stain, certified by the Biological Stain Commission
CID 14274774
(7-(Dimethylamino)phenothiazin-3-ylidene)-dimethylazanium;chloride;hydrate
CID 16211647
Azure B (11)
CID 68276
[7-(Dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 122473337
7-(Dimethylamino)-2-hexadecylphenothiazin-3-one
CID 145991714
2-Decyl-7-(dimethylamino)phenothiazin-3-one
CID 162643709
7-(Dimethylamino)-2-dodecylphenothiazin-3-one
CID 162649477
7-(Dimethylamino)-2-nonylphenothiazin-3-one
CID 162659807

Frequently Asked Questions

What is the IUPAC name of 7-(dibutylamino)phenothiazin-3-one?
The IUPAC name of 7-(dibutylamino)phenothiazin-3-one (CID 66563098) is 7-(dibutylamino)phenothiazin-3-one.
What is the SMILES notation for 7-(dibutylamino)phenothiazin-3-one?
The canonical SMILES for 7-(dibutylamino)phenothiazin-3-one is CCCCN(CCCC)c1ccc2nc3ccc(=O)cc-3sc2c1.
What is the InChIKey of 7-(dibutylamino)phenothiazin-3-one?
The InChIKey is BEQBSJMGWAQWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-3-5-11-22(12-6-4-2)15-7-9-17-19(13-15)24-20-14-16(23)8-10-18(20)21-17/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of 7-(dibutylamino)phenothiazin-3-one?
7-(dibutylamino)phenothiazin-3-one has a molecular weight of 340.49 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibutylamino)phenothiazin-3-one is sourced from PubChem (CID 66563098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).