8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2,6-diethyl-7-oxidanyl-chromen-4-one

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2,6-diethyl-7-oxidanyl-chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2,6-diethyl-7-hydroxy-chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(1,3-benzothiazol-2-yl)-2,6-diethyl-7-hydroxy-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2,6-diethyl-7-hydroxychromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2,6-diethyl-7-hydroxy-chromone Formula: C27H31N2O3S+ MolecularWeight: 463.61164

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)CC)C3=NC4=CC=CC=C4S3)C[NH+]5CCCCCC5)O

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)CC)C3=NC4=CC=CC=C4S3)C[NH+]5CCCCCC5)O

InChI

InChI=1S/C27H30N2O3S/c1-3-17-15-18-25(31)23(27-28-20-11-7-8-12-22(20)33-27)21(4-2)32-26(18)19(24(17)30)16-29-13-9-5-6-10-14-29/h7-8,11-12,15,30H,3-6,9-10,13-14,16H2,1-2H3/p+1