2-(4-methylpentyl)-4-[3-oxidanidyl-2-phenyl-4-(phenylcarbonyl)-1-piperazin-1-yl-3H-benzotriazol-3-ium-5-yl]-1,2,4-triazol-3-one

Systemtic Name: 2-(4-methylpentyl)-4-[3-oxidanidyl-2-phenyl-4-(phenylcarbonyl)-1-piperazin-1-yl-3H-benzotriazol-3-ium-5-yl]-1,2,4-triazol-3-one Openeye Name: 4-(4-benzoyl-3-oxido-2-phenyl-1-piperazin-1-yl-3H-benzotriazol-3-ium-5-yl)-2-isohexyl-1,2,4-triazol-3-one CAS Name: 4-[4-benzoyl-3-oxido-2-phenyl-1-(1-piperazinyl)-3H-benzotriazol-3-ium-5-yl]-2-(4-methylpentyl)-1,2,4-triazol-3-one IUPAC Name: 4-(4-benzoyl-3-oxido-2-phenyl-1-piperazin-1-yl-3H-benzotriazol-3-ium-5-yl)-2-(4-methylpentyl)-1,2,4-triazol-3-one Traditional Name: 4-(4-benzoyl-3-oxido-2-phenyl-1-piperazino-3H-benzotriazol-3-ium-5-yl)-2-isohexyl-1,2,4-triazol-3-one Formula: C31H36N8O3 MolecularWeight: 568.66934

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCN1C(=O)N(C=N1)C2=C(C3=C(C=C2)N(N([NH+]3[O-])C4=CC=CC=C4)N5CCNCC5)C(=O)C6=CC=CC=C6

Isomeric SMILES

CC(C)CCCN1C(=O)N(C=N1)C2=C(C3=C(C=C2)N(N([NH+]3[O-])C4=CC=CC=C4)N5CCNCC5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C31H36N8O3/c1-23(2)10-9-19-36-31(41)35(22-33-36)26-15-16-27-29(28(26)30(40)24-11-5-3-6-12-24)39(42)37(25-13-7-4-8-14-25)38(27)34-20-17-32-18-21-34/h3-8,11-16,22-23,32,39H,9-10,17-21H2,1-2H3