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

C21H28IN3S — CID 122473337

IUPAC[7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C21H28N3S.HI/c1-6-7-8-9-15-12-18-21(14-19(15)24(4)5)25-20-13-16(23(2)3)10-11-17(20)22-18;/h10-14H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyZZDMXVYDCQKHMF-UHFFFAOYSA-M
MW481.45 g/mol
LogP1.24
Rot. Bonds5

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

[7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 122473337) has the molecular formula C21H28IN3S and a molecular weight of 481.45 g/mol. Its IUPAC name is [7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID122473337
Molecular FormulaC21H28IN3S
Molecular Weight481.45 g/mol
Exact Mass481.10
IUPAC Name[7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C21H28N3S.HI/c1-6-7-8-9-15-12-18-21(14-19(15)24(4)5)25-20-13-16(23(2)3)10-11-17(20)22-18;/h10-14H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyZZDMXVYDCQKHMF-UHFFFAOYSA-M
XLogP1.24
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 51.24
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-pentylphenothiazin-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-pentylphenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide (CID 122473337) is [7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide is CCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-].
What is the InChIKey of [7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is ZZDMXVYDCQKHMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28N3S.HI/c1-6-7-8-9-15-12-18-21(14-19(15)24(4)5)25-20-13-16(23(2)3)10-11-17(20)22-18;/h10-14H,6-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide?
[7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 481.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 122473337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).