(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide

C22H23IN2Se — CID 6441922

IUPAC(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
SMILESCCN1/C(=C\c2ccc3cc(C)ccc3[n+]2CC)[Se]c2ccccc21.[I-]
InChIInChI=1S/C22H23N2Se.HI/c1-4-23-18(12-11-17-14-16(3)10-13-19(17)23)15-22-24(5-2)20-8-6-7-9-21(20)25-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyRKVHOXAJXCFFTN-UHFFFAOYSA-M
MW521.30 g/mol
LogP0.63
Rot. Bonds3

About (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide

(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide (PubChem CID 6441922) has the molecular formula C22H23IN2Se and a molecular weight of 521.30 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
PubChem CID6441922
Molecular FormulaC22H23IN2Se
Molecular Weight521.30 g/mol
Exact Mass522.01
IUPAC Name(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
SMILESCCN1/C(=C\c2ccc3cc(C)ccc3[n+]2CC)[Se]c2ccccc21.[I-]
InChIInChI=1S/C22H23N2Se.HI/c1-4-23-18(12-11-17-14-16(3)10-13-19(17)23)15-22-24(5-2)20-8-6-7-9-21(20)25-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyRKVHOXAJXCFFTN-UHFFFAOYSA-M
XLogP0.63
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.30
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide?
The IUPAC name of (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide (CID 6441922) is (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide.
What is the SMILES notation for (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide?
The canonical SMILES for (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide is CCN1/C(=C\c2ccc3cc(C)ccc3[n+]2CC)[Se]c2ccccc21.[I-].
What is the InChIKey of (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide?
The InChIKey is RKVHOXAJXCFFTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2Se.HI/c1-4-23-18(12-11-17-14-16(3)10-13-19(17)23)15-22-24(5-2)20-8-6-7-9-21(20)25-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide?
(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide has a molecular weight of 521.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide is sourced from PubChem (CID 6441922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).