4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine

C24H32N3OS+ — CID 2315425

IUPAC4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine
SMILESCCN1C(=Cc2cc(C)[n+](CCCN3CCOCC3)c(C)c2)Sc2ccccc21
InChIInChI=1S/C24H32N3OS/c1-4-26-22-8-5-6-9-23(22)29-24(26)18-21-16-19(2)27(20(3)17-21)11-7-10-25-12-14-28-15-13-25/h5-6,8-9,16-18H,4,7,10-15H2,1-3H3/q+1
InChIKeyDXOJIJLGTYJXEG-UHFFFAOYSA-N
MW410.61 g/mol
LogP4.24
Rot. Bonds6

About 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine

4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine (PubChem CID 2315425) has the molecular formula C24H32N3OS+ and a molecular weight of 410.61 g/mol. Its IUPAC name is 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine
PubChem CID2315425
Molecular FormulaC24H32N3OS+
Molecular Weight410.61 g/mol
Exact Mass410.23
IUPAC Name4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine
SMILESCCN1C(=Cc2cc(C)[n+](CCCN3CCOCC3)c(C)c2)Sc2ccccc21
InChIInChI=1S/C24H32N3OS/c1-4-26-22-8-5-6-9-23(22)29-24(26)18-21-16-19(2)27(20(3)17-21)11-7-10-25-12-14-28-15-13-25/h5-6,8-9,16-18H,4,7,10-15H2,1-3H3/q+1
InChIKeyDXOJIJLGTYJXEG-UHFFFAOYSA-N
XLogP4.24
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine with MolForge

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Related Compounds

2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 2308384
(2E)-2-[[1-[(4-chlorophenyl)methyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole iodide
CID 136577486
4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide
CID 73242443
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
CID 134067577
6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid
CID 170996894
3-morpholin-4-yl-N-(3-phenothiazin-10-ylpropyl)propan-1-amine
CID 171358116
2-[[2,6-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2333283
2-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 98284171
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 15996482
4-[1-[4-(2-methylphenothiazin-10-yl)butyl]piperidin-4-yl]morpholine
CID 135264183

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine?
The IUPAC name of 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine (CID 2315425) is 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine is CCN1C(=Cc2cc(C)[n+](CCCN3CCOCC3)c(C)c2)Sc2ccccc21.
What is the InChIKey of 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine?
The InChIKey is DXOJIJLGTYJXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N3OS/c1-4-26-22-8-5-6-9-23(22)29-24(26)18-21-16-19(2)27(20(3)17-21)11-7-10-25-12-14-28-15-13-25/h5-6,8-9,16-18H,4,7,10-15H2,1-3H3/q+1.
What are the key properties of 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine?
4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine has a molecular weight of 410.61 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine is sourced from PubChem (CID 2315425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).