[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium

C19H24N3S+ — CID 171469979

IUPAC[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1)C(C)(C)C
InChIInChI=1S/C19H24N3S/c1-19(2,3)22(6)14-8-10-16-18(12-14)23-17-11-13(21(4)5)7-9-15(17)20-16/h7-12H,1-6H3/q+1
InChIKeyLBIMOXFPKNSKAK-UHFFFAOYSA-N
MW326.49 g/mol
LogP3.67
Rot. Bonds1

About [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium

[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 171469979) has the molecular formula C19H24N3S+ and a molecular weight of 326.49 g/mol. Its IUPAC name is [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
PubChem CID171469979
Molecular FormulaC19H24N3S+
Molecular Weight326.49 g/mol
Exact Mass326.17
IUPAC Name[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1)C(C)(C)C
InChIInChI=1S/C19H24N3S/c1-19(2,3)22(6)14-8-10-16-18(12-14)23-17-11-13(21(4)5)7-9-15(17)20-16/h7-12H,1-6H3/q+1
InChIKeyLBIMOXFPKNSKAK-UHFFFAOYSA-N
XLogP3.67
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.67
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
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 101465375
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696
(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
CID 24782964
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
CID 159676609
(7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium
CID 53391324
[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
CID 66563440
[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 23104930
[7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride
CID 159118254
[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide
CID 46893107
dimethyl-(7-thiomorpholin-4-ylphenothiazin-3-ylidene)azanium
CID 10026339

Frequently Asked Questions

What is the IUPAC name of [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium (CID 171469979) is [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium is CN(c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1)C(C)(C)C.
What is the InChIKey of [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is LBIMOXFPKNSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3S/c1-19(2,3)22(6)14-8-10-16-18(12-14)23-17-11-13(21(4)5)7-9-15(17)20-16/h7-12H,1-6H3/q+1.
What are the key properties of [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium?
[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 326.49 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 171469979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).