3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium

HCID 3147

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Basic information

Standard SMILES: CCN1C(=CC=CC=Cc2oc3ccccc3[n+]2CC)Oc2ccccc21
InChIKey: VAGJCLDZLVQVPR-UHFFFAOYSA-N
Molecular formula: C23H23N2O2+
Average molar mass: 359.4 g/mol
Monoisotopic mass: 359.17595298

Names & identifiers

Preferred name: 3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium
IUPAC: 3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole

Names & synonyms

SCHEMBL1232979DTXSID908645373-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-iumBenzoxazolium,3-ethyl-2-[5-(3-ethyl-2(3H)-benzoxazolylidene)-1,3-pentadien-1-yl]-, iodide(1:1)

Database identifiers

PubChem CID: 3147
DTXSID: DTXSID90864537

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 27
Formal charge: 1
Complexity: 537

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