N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine

C17H20N3S+ — CID 176596581

IUPACN,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine
SMILESCN(C)c1cc(/C=C2\Sc3ccccc3N2C)cc[n+]1C
InChIInChI=1S/C17H20N3S/c1-18(2)16-11-13(9-10-19(16)3)12-17-20(4)14-7-5-6-8-15(14)21-17/h5-12H,1-4H3/q+1
InChIKeyAFKOIELKDLWYPP-UHFFFAOYSA-N
MW298.44 g/mol
LogP3.12
Rot. Bonds2

About N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine

N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine (PubChem CID 176596581) has the molecular formula C17H20N3S+ and a molecular weight of 298.44 g/mol. Its IUPAC name is N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine.

Molecular Properties

Compound NameN,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine
PubChem CID176596581
Molecular FormulaC17H20N3S+
Molecular Weight298.44 g/mol
Exact Mass298.14
IUPAC NameN,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine
SMILESCN(C)c1cc(/C=C2\Sc3ccccc3N2C)cc[n+]1C
InChIInChI=1S/C17H20N3S/c1-18(2)16-11-13(9-10-19(16)3)12-17-20(4)14-7-5-6-8-15(14)21-17/h5-12H,1-4H3/q+1
InChIKeyAFKOIELKDLWYPP-UHFFFAOYSA-N
XLogP3.12
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 123201299
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563
3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 59079256
7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 75984173
(6E)-7-methyl-6-[(1-methylpyridin-1-ium-4-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole
CID 53233192
(2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 162649109
(2E,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methyl-2-phenylpyridin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one iodide
CID 162649108
2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 131955257
2-[2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 24747118

Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine?
The IUPAC name of N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine (CID 176596581) is N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine.
What is the SMILES notation for N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine?
The canonical SMILES for N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine is CN(C)c1cc(/C=C2\Sc3ccccc3N2C)cc[n+]1C.
What is the InChIKey of N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine?
The InChIKey is AFKOIELKDLWYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N3S/c1-18(2)16-11-13(9-10-19(16)3)12-17-20(4)14-7-5-6-8-15(14)21-17/h5-12H,1-4H3/q+1.
What are the key properties of N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine?
N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine has a molecular weight of 298.44 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine is sourced from PubChem (CID 176596581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).