(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide

C28H31IN2S — CID 14618190

About (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide (PubChem CID 14618190) has the molecular formula C28H31IN2S and a molecular weight of 554.54 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide
• PubChem CID: 14618190
• Molecular Formula: C28H31IN2S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.13
• IUPAC Name: (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide
• SMILES: CCN1/C(=C/C=C(C)/C=C/c2cc[n+](CC)c3ccccc23)Sc2cc(C)c(C)cc21.[I-]
• InChI: InChI=1S/C28H31N2S.HI/c1-6-29-17-16-23(24-10-8-9-11-25(24)29)14-12-20(3)13-15-28-30(7-2)26-18-21(4)22(5)19-27(26)31-28;/h8-19H,6-7H2,1-5H3;1H/q+1;/p-1
• InChIKey: JJAMIIQYAYSGMQ-UHFFFAOYSA-M
• XLogP: 4.20
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide?

The IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide (CID 14618190) is (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide.

What is the SMILES notation for (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide?

The canonical SMILES for (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide is CCN1/C(=C/C=C(C)/C=C/c2cc[n+](CC)c3ccccc23)Sc2cc(C)c(C)cc21.[I-].

What is the InChIKey of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide?

The InChIKey is JJAMIIQYAYSGMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31N2S.HI/c1-6-29-17-16-23(24-10-8-9-11-25(24)29)14-12-20(3)13-15-28-30(7-2)26-18-21(4)22(5)19-27(26)31-28;/h8-19H,6-7H2,1-5H3;1H/q+1;/p-1.

What are the key properties of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide?

(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide has a molecular weight of 554.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide is sourced from PubChem (CID 14618190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).