[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium

C17H22N4S+2 — CID 101465375

IUPAC[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(CC[NH3+])c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C17H21N4S/c1-20(2)12-4-6-14-16(10-12)22-17-11-13(21(3)9-8-18)5-7-15(17)19-14/h4-7,10-11H,8-9,18H2,1-3H3/q+1/p+1
InChIKeyYDLYQNQFAYIZTL-UHFFFAOYSA-O
MW314.46 g/mol
LogP1.11
Rot. Bonds3

About [7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium

[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 101465375) has the molecular formula C17H22N4S+2 and a molecular weight of 314.46 g/mol. Its IUPAC name is [7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
PubChem CID101465375
Molecular FormulaC17H22N4S+2
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(CC[NH3+])c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C17H21N4S/c1-20(2)12-4-6-14-16(10-12)22-17-11-13(21(3)9-8-18)5-7-15(17)19-14/h4-7,10-11H,8-9,18H2,1-3H3/q+1/p+1
InChIKeyYDLYQNQFAYIZTL-UHFFFAOYSA-O
XLogP1.11
TPSA46.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium (CID 101465375) is [7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium is CN(CC[NH3+])c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.
What is the InChIKey of [7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is YDLYQNQFAYIZTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N4S/c1-20(2)12-4-6-14-16(10-12)22-17-11-13(21(3)9-8-18)5-7-15(17)19-14/h4-7,10-11H,8-9,18H2,1-3H3/q+1/p+1.
What are the key properties of [7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium?
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 314.46 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 101465375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).