N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-amine

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-amine Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-amine CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolin-3-iumamine IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-amine Traditional Name: piperonyl-[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-3-ium-4-yl]amine Formula: C25H27N7O2+2 MolecularWeight: 457.52758

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=[NH+]2)NCC4=CC5=C(C=C4)OCO5)C6=NC=CC=N6

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=[NH+]2)NCC4=CC5=C(C=C4)OCO5)C6=NC=CC=N6

InChI

InChI=1S/C25H25N7O2/c1-2-5-20-19(4-1)24(28-15-18-6-7-21-22(14-18)34-17-33-21)30-23(29-20)16-31-10-12-32(13-11-31)25-26-8-3-9-27-25/h1-9,14H,10-13,15-17H2,(H,28,29,30)/p+2