1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate; 1-(octoxymethyl)pyridin-1-ium-3-ol

Systemtic Name: 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate; 1-(octoxymethyl)pyridin-1-ium-3-ol Openeye Name: 1,1-dioxo-1,2-benzothiazol-3-olate; 1-(octoxymethyl)pyridin-1-ium-3-ol CAS Name: 1,1-dioxo-1,2-benzothiazol-3-olate; 1-(octoxymethyl)-3-pyridin-1-iumol IUPAC Name: 1,1-dioxo-1,2-benzothiazol-3-olate; 1-(octoxymethyl)pyridin-1-ium-3-ol Traditional Name: 1,1-diketo-1,2-benzothiazol-3-olate; 1-(octoxymethyl)pyridin-1-ium-3-ol Formula: C21H28N2O5S MolecularWeight: 420.52242

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC[N+]1=CC=CC(=C1)O.C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]

Isomeric SMILES

CCCCCCCCOC[N+]1=CC=CC(=C1)O.C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]

InChI

InChI=1S/C14H23NO2.C7H5NO3S/c1-2-3-4-5-6-7-11-17-13-15-10-8-9-14(16)12-15;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h8-10,12H,2-7,11,13H2,1H3;1-4H,(H,8,9)