[7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide

C16H17I2N3S — CID 71413334

IUPAC[7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)c(I)c-3sc2c1.[I-]
InChIInChI=1S/C16H17IN3S.HI/c1-19(2)10-5-6-11-14(9-10)21-16-12(18-11)7-8-13(15(16)17)20(3)4;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyPGOVCBDQBBFQTC-UHFFFAOYSA-M
MW537.21 g/mol
LogP0.11
Rot. Bonds1

About [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide

[7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 71413334) has the molecular formula C16H17I2N3S and a molecular weight of 537.21 g/mol. Its IUPAC name is [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID71413334
Molecular FormulaC16H17I2N3S
Molecular Weight537.21 g/mol
Exact Mass536.92
IUPAC Name[7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)c(I)c-3sc2c1.[I-]
InChIInChI=1S/C16H17IN3S.HI/c1-19(2)10-5-6-11-14(9-10)21-16-12(18-11)7-8-13(15(16)17)20(3)4;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyPGOVCBDQBBFQTC-UHFFFAOYSA-M
XLogP0.11
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.21
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide (CID 71413334) is [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide is CN(C)c1ccc2nc3ccc(=[N+](C)C)c(I)c-3sc2c1.[I-].
What is the InChIKey of [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is PGOVCBDQBBFQTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17IN3S.HI/c1-19(2)10-5-6-11-14(9-10)21-16-12(18-11)7-8-13(15(16)17)20(3)4;/h5-9H,1-4H3;1H/q+1;/p-1.
What are the key properties of [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide?
[7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 537.21 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 71413334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).