2-azanyl-8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-oxidanyl-chromen-4-one

Systemtic Name: 2-azanyl-8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-oxidanyl-chromen-4-one Openeye Name: 2-amino-8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-chromen-4-one CAS Name: 2-amino-8-(1-azepan-1-iumylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-1-benzopyran-4-one IUPAC Name: 2-amino-8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one Traditional Name: 2-amino-8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxy-chromone Formula: C23H24N3O3S+ MolecularWeight: 422.51996

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=NC5=CC=CC=C5S4)N)O

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=NC5=CC=CC=C5S4)N)O

InChI

InChI=1S/C23H23N3O3S/c24-22-19(23-25-16-7-3-4-8-18(16)30-23)20(28)14-9-10-17(27)15(21(14)29-22)13-26-11-5-1-2-6-12-26/h3-4,7-10,27H,1-2,5-6,11-13,24H2/p+1