[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride

C20H26ClN3S — CID 24782964

IUPAC[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3sc2c1.[Cl-]
InChIInChI=1S/C20H26N3S.ClH/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;/h9-14H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyMSNQIUOPQJJQNU-UHFFFAOYSA-M
MW375.97 g/mol
LogP1.06
Rot. Bonds5

About [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride

[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride (PubChem CID 24782964) has the molecular formula C20H26ClN3S and a molecular weight of 375.97 g/mol. Its IUPAC name is [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
PubChem CID24782964
Molecular FormulaC20H26ClN3S
Molecular Weight375.97 g/mol
Exact Mass375.15
IUPAC Name[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3sc2c1.[Cl-]
InChIInChI=1S/C20H26N3S.ClH/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;/h9-14H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyMSNQIUOPQJJQNU-UHFFFAOYSA-M
XLogP1.06
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.97
LogP ≤ 51.06
H-Bond Donors ≤ 50
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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Related Compounds

[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696
[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide
CID 46893107
[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
CID 66563440
[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 23104930
dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride
CID 171666048
[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium
CID 11190312
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 101465375
[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 171469979
(7-amino-8-ethoxyphenothiazin-3-ylidene)-diethylazanium
CID 53390102
(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
[9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium
CID 144754157

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride?
The IUPAC name of [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride (CID 24782964) is [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride.
What is the SMILES notation for [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride?
The canonical SMILES for [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride is CCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3sc2c1.[Cl-].
What is the InChIKey of [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride?
The InChIKey is MSNQIUOPQJJQNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26N3S.ClH/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;/h9-14H,5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride?
[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride has a molecular weight of 375.97 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride is sourced from PubChem (CID 24782964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).