2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole

C23H33N4S+3 — CID 2308384

IUPAC2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1C(=Cc2cc(C)[n+](CC[NH+]3CC[NH2+]CC3)c(C)c2)Sc2ccccc21
InChIInChI=1S/C23H31N4S/c1-4-26-21-7-5-6-8-22(21)28-23(26)17-20-15-18(2)27(19(3)16-20)14-13-25-11-9-24-10-12-25/h5-8,15-17,24H,4,9-14H2,1-3H3/q+1/p+2
InChIKeyFPPVQJFRTYJDKZ-UHFFFAOYSA-P
MW397.61 g/mol
LogP0.98
Rot. Bonds5

About 2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole

2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 2308384) has the molecular formula C23H33N4S+3 and a molecular weight of 397.61 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
PubChem CID2308384
Molecular FormulaC23H33N4S+3
Molecular Weight397.61 g/mol
Exact Mass397.24
IUPAC Name2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole
SMILESCCN1C(=Cc2cc(C)[n+](CC[NH+]3CC[NH2+]CC3)c(C)c2)Sc2ccccc21
InChIInChI=1S/C23H31N4S/c1-4-26-21-7-5-6-8-22(21)28-23(26)17-20-15-18(2)27(19(3)16-20)14-13-25-11-9-24-10-12-25/h5-8,15-17,24H,4,9-14H2,1-3H3/q+1/p+2
InChIKeyFPPVQJFRTYJDKZ-UHFFFAOYSA-P
XLogP0.98
TPSA28.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]propyl]morpholine
CID 2315425
(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
(2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide
CID 136577484
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
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
4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
CID 134067577
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 15996482
6-[2,6-dimethyl-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoic acid
CID 170996894
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole?
The IUPAC name of 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) is 2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole?
The canonical SMILES for 2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole is CCN1C(=Cc2cc(C)[n+](CC[NH+]3CC[NH2+]CC3)c(C)c2)Sc2ccccc21.
What is the InChIKey of 2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole?
The InChIKey is FPPVQJFRTYJDKZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31N4S/c1-4-26-21-7-5-6-8-22(21)28-23(26)17-20-15-18(2)27(19(3)16-20)14-13-25-11-9-24-10-12-25/h5-8,15-17,24H,4,9-14H2,1-3H3/q+1/p+2.
What are the key properties of 2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole?
2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 397.61 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethyl-1-(2-piperazine-1,4-diium-1-ylethyl)pyridin-1-ium-4-yl]methylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 2308384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).