4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]butan-1-one

Systemtic Name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]butan-1-one Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butan-1-one CAS Name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1-butanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-1-one Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-4-(2,4-ditert-amylphenoxy)butan-1-one Formula: C31H47N2O2+ MolecularWeight: 479.71708

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C(C)(C)CC

Isomeric SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C(C)(C)CC

InChI

InChI=1S/C31H46N2O2/c1-7-30(3,4)26-16-17-28(27(23-26)31(5,6)8-2)35-22-12-15-29(34)33-20-18-32(19-21-33)24-25-13-10-9-11-14-25/h9-11,13-14,16-17,23H,7-8,12,15,18-22,24H2,1-6H3/p+1