6-chloranyl-7-ethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one

Systemtic Name: 6-chloranyl-7-ethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one Openeye Name: 6-chloro-7-ethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one CAS Name: 6-chloro-7-ethyl-4-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 6-chloro-7-ethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one Traditional Name: 6-chloro-7-ethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C21H24ClN3O2+2 MolecularWeight: 385.88716

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)Cl

Isomeric SMILES

CCC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)Cl

InChI

InChI=1S/C21H22ClN3O2/c1-2-15-11-19-17(13-18(15)22)16(12-21(26)27-19)14-24-7-9-25(10-8-24)20-5-3-4-6-23-20/h3-6,11-13H,2,7-10,14H2,1H3/p+2