3-[4-(butylaminomethyl)phenyl]-1-hexyl-1,4-dimethyl-3-(phenylmethyl)piperazin-1-ium-2,6-dione

Systemtic Name: 3-[4-(butylaminomethyl)phenyl]-1-hexyl-1,4-dimethyl-3-(phenylmethyl)piperazin-1-ium-2,6-dione Openeye Name: 3-benzyl-3-[4-(butylaminomethyl)phenyl]-1-hexyl-1,4-dimethyl-piperazin-1-ium-2,6-dione CAS Name: 3-[4-(butylaminomethyl)phenyl]-1-hexyl-1,4-dimethyl-3-(phenylmethyl)piperazin-1-ium-2,6-dione IUPAC Name: 3-benzyl-3-[4-(butylaminomethyl)phenyl]-1-hexyl-1,4-dimethylpiperazin-1-ium-2,6-dione Traditional Name: 3-benzyl-3-[4-(butylaminomethyl)phenyl]-1-hexyl-1,4-dimethyl-piperazin-1-ium-2,6-quinone Formula: C30H44N3O2+ MolecularWeight: 478.68926

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+]1(C(=O)CN(C(C1=O)(CC2=CC=CC=C2)C3=CC=C(C=C3)CNCCCC)C)C

Isomeric SMILES

CCCCCC[N+]1(C(=O)CN(C(C1=O)(CC2=CC=CC=C2)C3=CC=C(C=C3)CNCCCC)C)C

InChI

InChI=1S/C30H44N3O2/c1-5-7-9-13-21-33(4)28(34)24-32(3)30(29(33)35,22-25-14-11-10-12-15-25)27-18-16-26(17-19-27)23-31-20-8-6-2/h10-12,14-19,31H,5-9,13,20-24H2,1-4H3/q+1