(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide

C26H29IN2OS — CID 126476246

IUPAC(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2c1ccc1c2CCCC1.[I-]
InChIInChI=1S/C26H29N2OS.HI/c1-4-27-20(12-10-19-16-21(29-3)13-15-23(19)27)17-25-28(5-2)24-14-11-18-8-6-7-9-22(18)26(24)30-25;/h10-17H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyFCXKFAOABZWYEO-UHFFFAOYSA-M
MW544.50 g/mol
LogP2.97
Rot. Bonds4

About (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide

(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide (PubChem CID 126476246) has the molecular formula C26H29IN2OS and a molecular weight of 544.50 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide
PubChem CID126476246
Molecular FormulaC26H29IN2OS
Molecular Weight544.50 g/mol
Exact Mass544.10
IUPAC Name(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2c1ccc1c2CCCC1.[I-]
InChIInChI=1S/C26H29N2OS.HI/c1-4-27-20(12-10-19-16-21(29-3)13-15-23(19)27)17-25-28(5-2)24-14-11-18-8-6-7-9-22(18)26(24)30-25;/h10-17H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyFCXKFAOABZWYEO-UHFFFAOYSA-M
XLogP2.97
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 52.97
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]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide (CID 126476246) is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide is CCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2c1ccc1c2CCCC1.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide?
The InChIKey is FCXKFAOABZWYEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N2OS.HI/c1-4-27-20(12-10-19-16-21(29-3)13-15-23(19)27)17-25-28(5-2)24-14-11-18-8-6-7-9-22(18)26(24)30-25;/h10-17H,4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide?
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide has a molecular weight of 544.50 g/mol, XLogP of 2.97, 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]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide is sourced from PubChem (CID 126476246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).