6-tert-butyl-4-[[4-(diphenylmethyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride

Systemtic Name: 6-tert-butyl-4-[[4-(diphenylmethyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride Openeye Name: 4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-6-tert-butyl-chromen-2-one dichloride CAS Name: 6-tert-butyl-4-[[4-(diphenylmethyl)-1-piperazine-1,4-diiumyl]methyl]-1-benzopyran-2-one dichloride IUPAC Name: 4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-6-tert-butylchromen-2-one dichloride Traditional Name: 4-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-6-tert-butyl-coumarin dichloride Formula: C31H36Cl2N2O2 MolecularWeight: 539.53574

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5.[Cl-].[Cl-]

Isomeric SMILES

CC(C)(C)C1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5.[Cl-].[Cl-]

InChI

InChI=1S/C31H34N2O2.2ClH/c1-31(2,3)26-14-15-28-27(21-26)25(20-29(34)35-28)22-32-16-18-33(19-17-32)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24;;/h4-15,20-21,30H,16-19,22H2,1-3H3;2*1H