[7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide

C24H34IN3S — CID 162646296

IUPAC[7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C24H34N3S.HI/c1-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27(4)5)28-23-16-19(26(2)3)13-14-20(23)25-21;/h13-17H,6-12H2,1-5H3;1H/q+1;/p-1
InChIKeyDKWMPJYYBUMGRC-UHFFFAOYSA-M
MW523.53 g/mol
LogP2.41
Rot. Bonds8

About [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide

[7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 162646296) has the molecular formula C24H34IN3S and a molecular weight of 523.53 g/mol. Its IUPAC name is [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID162646296
Molecular FormulaC24H34IN3S
Molecular Weight523.53 g/mol
Exact Mass523.15
IUPAC Name[7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C24H34N3S.HI/c1-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27(4)5)28-23-16-19(26(2)3)13-14-20(23)25-21;/h13-17H,6-12H2,1-5H3;1H/q+1;/p-1
InChIKeyDKWMPJYYBUMGRC-UHFFFAOYSA-M
XLogP2.41
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide (CID 162646296) is [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide is CCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-].
What is the InChIKey of [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is DKWMPJYYBUMGRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N3S.HI/c1-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27(4)5)28-23-16-19(26(2)3)13-14-20(23)25-21;/h13-17H,6-12H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide?
[7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 523.53 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 162646296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).