1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine

C18H19FN3OS+ — CID 86672747

IUPAC1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine
SMILESCN(C)c1cc(F)c2nc3ccc(=[N+]4CCOCC4)cc-3sc2c1
InChIInChI=1S/C18H19FN3OS/c1-21(2)13-9-14(19)18-17(11-13)24-16-10-12(3-4-15(16)20-18)22-5-7-23-8-6-22/h3-4,9-11H,5-8H2,1-2H3/q+1
InChIKeyHVGCMZDZBSNZND-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.41
Rot. Bonds1

About 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine

1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine (PubChem CID 86672747) has the molecular formula C18H19FN3OS+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine.

Molecular Properties

Compound Name1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine
PubChem CID86672747
Molecular FormulaC18H19FN3OS+
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine
SMILESCN(C)c1cc(F)c2nc3ccc(=[N+]4CCOCC4)cc-3sc2c1
InChIInChI=1S/C18H19FN3OS/c1-21(2)13-9-14(19)18-17(11-13)24-16-10-12(3-4-15(16)20-18)22-5-7-23-8-6-22/h3-4,9-11H,5-8H2,1-2H3/q+1
InChIKeyHVGCMZDZBSNZND-UHFFFAOYSA-N
XLogP2.41
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride
CID 86672748
4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine
CID 89077350
4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium
CID 89077318
1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine
CID 87411061
4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium
CID 89077337
7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine
CID 87411019
4-(1,9-dimethyl-7-thiomorpholin-4-ylphenothiazin-3-ylidene)morpholin-4-ium
CID 70675739
7-morpholin-4-ium-4-ylidene-N,N-dipropylphenoxazin-3-amine chloride
CID 24881477
3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine
CID 3655944
[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
4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide
CID 70675791
N,N-dimethyl-3,6,9-trioxa-15-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-13-amine
CID 102236223

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine?
The IUPAC name of 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine (CID 86672747) is 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine.
What is the SMILES notation for 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine?
The canonical SMILES for 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine is CN(C)c1cc(F)c2nc3ccc(=[N+]4CCOCC4)cc-3sc2c1.
What is the InChIKey of 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine?
The InChIKey is HVGCMZDZBSNZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN3OS/c1-21(2)13-9-14(19)18-17(11-13)24-16-10-12(3-4-15(16)20-18)22-5-7-23-8-6-22/h3-4,9-11H,5-8H2,1-2H3/q+1.
What are the key properties of 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine?
1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine has a molecular weight of 344.44 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine is sourced from PubChem (CID 86672747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).