C3-oxacyanine cation

HCID 5474841

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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

See also: 3,3'-Diethyloxacarbocyanine (preferred).

Names & identifiers

Preferred name: C3-oxacyanine cation
IUPAC: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole

Names & synonyms

C3-oxacyanine cationCyanines, 8CHEMBL1179492SCHEMBL10035959VZUFSMBGWBLOCB-UHFFFAOYSA-DTXSID40958233BDBM214725Q271236203-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazo3-Ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-3H-1,3-benzoxazol-1-iumInChI=1/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1

Database identifiers

CAS: 37069-75-3
PubChem CID: 5474841
DTXSID: DTXSID40958233
ChEMBL: CHEMBL1179492
Nikkaji: J1.579.599I、J415.380D、J670.885D

Properties

Computed structural properties

XLogP: 5.2
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 25
Formal charge: 1
Complexity: 474

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