[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride

C25H28ClN3S — CID 44566005

IUPAC[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1.[Cl-]
InChIInChI=1S/C25H28N3S.ClH/c1-26(2)18-9-7-8-17(14-18)25-21-12-10-19(27(3)4)15-23(21)29-24-16-20(28(5)6)11-13-22(24)25;/h7-16H,1-6H3;1H/q+1;/p-1
InChIKeyRTUZHJLSUINCMK-UHFFFAOYSA-M
MW438.04 g/mol
LogP1.84
Rot. Bonds3

About [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride

[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride (PubChem CID 44566005) has the molecular formula C25H28ClN3S and a molecular weight of 438.04 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride
PubChem CID44566005
Molecular FormulaC25H28ClN3S
Molecular Weight438.04 g/mol
Exact Mass437.17
IUPAC Name[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1.[Cl-]
InChIInChI=1S/C25H28N3S.ClH/c1-26(2)18-9-7-8-17(14-18)25-21-12-10-19(27(3)4)15-23(21)29-24-16-20(28(5)6)11-13-22(24)25;/h7-16H,1-6H3;1H/q+1;/p-1
InChIKeyRTUZHJLSUINCMK-UHFFFAOYSA-M
XLogP1.84
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.04
LogP ≤ 51.84
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

N,N-diethyl-5-ethyliminobenzo[a]phenothiazin-9-amine;hydrochloride
CID 10430951
[4-[4,6-Bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 10390844
[4-[4-[4-(Dimethylamino)phenyl]-6-ethylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 44424101
[10-(Dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 127045139
[3-(Dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate
CID 127045141
[6-(Dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 12138426
[4-[4-[4-(Dimethylamino)phenyl]-6-propylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 44424103
[6-(Dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide
CID 44565969
[6-(Dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium bromide
CID 44593446
Thiopyronine
CID 107813
[4-[4-[4-(Dimethylamino)phenyl]-6-phenylthiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 10789569
[4-[6-Butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
CID 44424107

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride?
The IUPAC name of [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride (CID 44566005) is [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride is CN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1.[Cl-].
What is the InChIKey of [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride?
The InChIKey is RTUZHJLSUINCMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N3S.ClH/c1-26(2)18-9-7-8-17(14-18)25-21-12-10-19(27(3)4)15-23(21)29-24-16-20(28(5)6)11-13-22(24)25;/h7-16H,1-6H3;1H/q+1;/p-1.
What are the key properties of [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride?
[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride has a molecular weight of 438.04 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 44566005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).