1-hexyl-4-oxidanylidene-1-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-1,4-diium-2-one

Systemtic Name: 1-hexyl-4-oxidanylidene-1-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-1,4-diium-2-one Openeye Name: 1-hexyl-4-oxo-1-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-1,4-diium-2-one CAS Name: 1-hexyl-4-oxo-1-[[4-(2-pyrimidinylamino)phenyl]methyl]-2-piperazine-1,4-diiumone IUPAC Name: 1-hexyl-4-oxo-1-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-1,4-diium-2-one Traditional Name: 1-hexyl-4-keto-1-[4-(2-pyrimidylamino)benzyl]piperazine-1,4-diium-2-one Formula: C21H29N5O2+2 MolecularWeight: 383.48726

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+]1(CC[N+](=O)CC1=O)CC2=CC=C(C=C2)NC3=NC=CC=N3

Isomeric SMILES

CCCCCC[N+]1(CC[N+](=O)CC1=O)CC2=CC=C(C=C2)NC3=NC=CC=N3

InChI

InChI=1S/C21H29N5O2/c1-2-3-4-5-14-26(15-13-25(28)16-20(26)27)17-18-7-9-19(10-8-18)24-21-22-11-6-12-23-21/h6-12H,2-5,13-17H2,1H3,(H,22,23,24)/q+2