6-chloranyl-7-oxidanyl-4-[[4-(phenylmethyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride

Systemtic Name: 6-chloranyl-7-oxidanyl-4-[[4-(phenylmethyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride Openeye Name: 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-chloro-7-hydroxy-chromen-2-one dichloride CAS Name: 6-chloro-7-hydroxy-4-[[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]methyl]-1-benzopyran-2-one dichloride IUPAC Name: 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-chloro-7-hydroxychromen-2-one dichloride Traditional Name: 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-chloro-7-hydroxy-coumarin dichloride Formula: C21H23Cl3N2O3 MolecularWeight: 457.77792

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CC2=CC=CC=C2)CC3=CC(=O)OC4=CC(=C(C=C34)Cl)O.[Cl-].[Cl-]

Isomeric SMILES

C1C[NH+](CC[NH+]1CC2=CC=CC=C2)CC3=CC(=O)OC4=CC(=C(C=C34)Cl)O.[Cl-].[Cl-]

InChI

InChI=1S/C21H21ClN2O3.2ClH/c22-18-11-17-16(10-21(26)27-20(17)12-19(18)25)14-24-8-6-23(7-9-24)13-15-4-2-1-3-5-15;;/h1-5,10-12,25H,6-9,13-14H2;2*1H