(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C25H21IN2S — CID 155538627

IUPAC(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc[n+](Cc3ccccc3)c3ccccc23)Sc2ccccc21.[I-]
InChIInChI=1S/C25H21N2S.HI/c1-26-23-13-7-8-14-24(23)28-25(26)17-20-15-16-27(18-19-9-3-2-4-10-19)22-12-6-5-11-21(20)22;/h2-17H,18H2,1H3;1H/q+1;/p-1
InChIKeyXWSIVADVOWEUPZ-UHFFFAOYSA-M
MW508.43 g/mol
LogP2.72
Rot. Bonds3

About (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 155538627) has the molecular formula C25H21IN2S and a molecular weight of 508.43 g/mol. Its IUPAC name is (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID155538627
Molecular FormulaC25H21IN2S
Molecular Weight508.43 g/mol
Exact Mass508.05
IUPAC Name(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCN1/C(=C/c2cc[n+](Cc3ccccc3)c3ccccc23)Sc2ccccc21.[I-]
InChIInChI=1S/C25H21N2S.HI/c1-26-23-13-7-8-14-24(23)28-25(26)17-20-15-16-27(18-19-9-3-2-4-10-19)22-12-6-5-11-21(20)22;/h2-17H,18H2,1H3;1H/q+1;/p-1
InChIKeyXWSIVADVOWEUPZ-UHFFFAOYSA-M
XLogP2.72
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 155538627) is (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is CN1/C(=C/c2cc[n+](Cc3ccccc3)c3ccccc23)Sc2ccccc21.[I-].
What is the InChIKey of (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is XWSIVADVOWEUPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21N2S.HI/c1-26-23-13-7-8-14-24(23)28-25(26)17-20-15-16-27(18-19-9-3-2-4-10-19)22-12-6-5-11-21(20)22;/h2-17H,18H2,1H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 508.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 155538627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).