Benzoxazolium, 3-ethyl-2-(3-(3-ethyl-2(3H)-benzoxazolylidene)-1-propenyl)-
Basic information
- CAS
37069-75-3- Standard SMILES
CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)Oc2ccccc21- InChIKey
VZUFSMBGWBLOCB-UHFFFAOYSA-N- Molecular formula
- C21H21N2O2+
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.16030292
Overview
C3-oxacyanine cation is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.
Names & identifiers
- Preferred name
- Benzoxazolium, 3-ethyl-2-(3-(3-ethyl-2(3H)-benzoxazolylidene)-1-propenyl)-
- IUPAC
- (2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Names & synonyms
C3-oxacyanine cationBenzoxazolium, 3-ethyl-2-(3-(3-ethyl-2(3H)-benzoxazolylidene)-1-propenyl)-SCHEMBL10068624SCHEMBL29358704CHEBI:52812STK711825AKOS005523073(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazolePD1654203-ethyl-2-[(1Z,3Z)-3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
Database identifiers
- CAS
37069-75-3- PubChem CID
- 5396641
- ChEBI
CHEBI:52812
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 1
- Complexity
- 474
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Compound notes
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