A1H23
Summary
| Name: | 2-$l^{3}-oxidanyl-2,2'-spirobi[3-oxa-1$l^{5}-aza-2$l^{9}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1,1(12),4,6,8,10-hexaene] 2-oxide |
| Formula: | C18 H14 N2 O4 V |
| Formal charge: | null |
| Formula weight: | 373.256 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | aqua(oxido)bis(8-oxido-1lambda~5~-quinolin-1-ylidene)vanadium |
| OpenEye OEToolkits | 3.1.0.0 | 2-$l^{3}-oxidanyl-2,2'-spirobi[3-oxa-1$l^{5}-aza-2$l^{9}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1,1(12),4,6,8,10-hexaene] 2-oxide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | [OH2][V]=1=2(=O)(Oc3cccc4cccn=2c43)Oc2cccc3cccn=1c32 |
| InChI | InChI | 1.06 | InChI=1S/2C9H7NO.H2O.O.V/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h2*1-6,11H;1H2;;/q;;;;+2/p-2 |
| InChIKey | InChI | 1.06 | NOEITBOSCNECBJ-UHFFFAOYSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O=[V]12(=[n]3cccc4cccc(O1)c34)=[n]5cccc6cccc(O2)c56 |
| SMILES | CACTVS | 3.385 | O.O=[V]12(=[n]3cccc4cccc(O1)c34)=[n]5cccc6cccc(O2)c56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1=CC2=CC=CN=3=C2C(=C1)O[V]34(=N5=C6C(=CC=C5)C=CC=C6O4)(=O)[OH2] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1=CC2=CC=CN=3=C2C(=C1)O[V]34(=N5=C6C(=CC=C5)C=CC=C6O4)(=O)[OH2] |
