7-(dimethylamino)-2-dodecylphenothiazin-3-one

C26H36N2OS — CID 162649477

IUPAC7-(dimethylamino)-2-dodecylphenothiazin-3-one
SMILESCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O
InChIInChI=1S/C26H36N2OS/c1-4-5-6-7-8-9-10-11-12-13-14-20-17-23-26(19-24(20)29)30-25-18-21(28(2)3)15-16-22(25)27-23/h15-19H,4-14H2,1-3H3
InChIKeyUHHZRWRNGLTKOE-UHFFFAOYSA-N
MW424.65 g/mol
LogP7.29
Rot. Bonds12

About 7-(dimethylamino)-2-dodecylphenothiazin-3-one

7-(dimethylamino)-2-dodecylphenothiazin-3-one (PubChem CID 162649477) has the molecular formula C26H36N2OS and a molecular weight of 424.65 g/mol. Its IUPAC name is 7-(dimethylamino)-2-dodecylphenothiazin-3-one.

Molecular Properties

Compound Name7-(dimethylamino)-2-dodecylphenothiazin-3-one
PubChem CID162649477
Molecular FormulaC26H36N2OS
Molecular Weight424.65 g/mol
Exact Mass424.25
IUPAC Name7-(dimethylamino)-2-dodecylphenothiazin-3-one
SMILESCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O
InChIInChI=1S/C26H36N2OS/c1-4-5-6-7-8-9-10-11-12-13-14-20-17-23-26(19-24(20)29)30-25-18-21(28(2)3)15-16-22(25)27-23/h15-19H,4-14H2,1-3H3
InChIKeyUHHZRWRNGLTKOE-UHFFFAOYSA-N
XLogP7.29
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(dimethylamino)-2-dodecylphenothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3H-Phenothiazin-3-one, 7-(dimethylamino)-
CID 73024
[7-(Dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 122473272
[7-(Dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 122473337
[7-(Dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 122473342
[7-(Dimethylamino)-2-tridecylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 145960950
[7-(Dimethylamino)-2-hexadecylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 145962257
[7-(Dimethylamino)-2-pentadecylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 145962541
7-(Dimethylamino)-2-hexadecylphenothiazin-3-one
CID 145991714
2-Decyl-7-(dimethylamino)phenothiazin-3-one
CID 162643709
[2-Decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide
CID 162645961
[7-(Dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 162646296
7-(Dimethylamino)-2-nonylphenothiazin-3-one
CID 162659807

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-2-dodecylphenothiazin-3-one?
The IUPAC name of 7-(dimethylamino)-2-dodecylphenothiazin-3-one (CID 162649477) is 7-(dimethylamino)-2-dodecylphenothiazin-3-one.
What is the SMILES notation for 7-(dimethylamino)-2-dodecylphenothiazin-3-one?
The canonical SMILES for 7-(dimethylamino)-2-dodecylphenothiazin-3-one is CCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O.
What is the InChIKey of 7-(dimethylamino)-2-dodecylphenothiazin-3-one?
The InChIKey is UHHZRWRNGLTKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2OS/c1-4-5-6-7-8-9-10-11-12-13-14-20-17-23-26(19-24(20)29)30-25-18-21(28(2)3)15-16-22(25)27-23/h15-19H,4-14H2,1-3H3.
What are the key properties of 7-(dimethylamino)-2-dodecylphenothiazin-3-one?
7-(dimethylamino)-2-dodecylphenothiazin-3-one has a molecular weight of 424.65 g/mol, XLogP of 7.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2-dodecylphenothiazin-3-one is sourced from PubChem (CID 162649477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).