6-chloranyl-4-[[4-(diphenylmethyl)piperazin-1-ium-1-yl]methyl]-7-methyl-chromen-2-one

Systemtic Name: 6-chloranyl-4-[[4-(diphenylmethyl)piperazin-1-ium-1-yl]methyl]-7-methyl-chromen-2-one Openeye Name: 4-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-6-chloro-7-methyl-chromen-2-one CAS Name: 6-chloro-4-[[4-(diphenylmethyl)-1-piperazin-1-iumyl]methyl]-7-methyl-1-benzopyran-2-one IUPAC Name: 4-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-6-chloro-7-methylchromen-2-one Traditional Name: 4-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-6-chloro-7-methyl-coumarin Formula: C28H28ClN2O2+ MolecularWeight: 459.98712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)Cl

Isomeric SMILES

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)Cl

InChI

InChI=1S/C28H27ClN2O2/c1-20-16-26-24(18-25(20)29)23(17-27(32)33-26)19-30-12-14-31(15-13-30)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-18,28H,12-15,19H2,1H3/p+1