(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide

C24H27IN2OS — CID 126476245

IUPAC(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2cc(C)c(C)cc21.[I-]
InChIInChI=1S/C24H27N2OS.HI/c1-6-25-19(9-8-18-14-20(27-5)10-11-21(18)25)15-24-26(7-2)22-12-16(3)17(4)13-23(22)28-24;/h8-15H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyFSEPMFLOWQPBQC-UHFFFAOYSA-M
MW518.46 g/mol
LogP2.71
Rot. Bonds4

About (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide (PubChem CID 126476245) has the molecular formula C24H27IN2OS and a molecular weight of 518.46 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide
PubChem CID126476245
Molecular FormulaC24H27IN2OS
Molecular Weight518.46 g/mol
Exact Mass518.09
IUPAC Name(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2cc(C)c(C)cc21.[I-]
InChIInChI=1S/C24H27N2OS.HI/c1-6-25-19(9-8-18-14-20(27-5)10-11-21(18)25)15-24-26(7-2)22-12-16(3)17(4)13-23(22)28-24;/h8-15H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyFSEPMFLOWQPBQC-UHFFFAOYSA-M
XLogP2.71
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', '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)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide (CID 126476245) is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide is CCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2cc(C)c(C)cc21.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide?
The InChIKey is FSEPMFLOWQPBQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2OS.HI/c1-6-25-19(9-8-18-14-20(27-5)10-11-21(18)25)15-24-26(7-2)22-12-16(3)17(4)13-23(22)28-24;/h8-15H,6-7H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide?
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide has a molecular weight of 518.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide is sourced from PubChem (CID 126476245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).