4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-nitro-quinazoline

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-nitro-quinazoline Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-nitro-quinazoline CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-6-nitroquinazoline IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-nitroquinazoline Traditional Name: 6-nitro-4-(4-piperonylpiperazin-4-ium-1-yl)quinazoline Formula: C20H20N5O4+ MolecularWeight: 394.4039

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=C4C=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=C4C=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C20H19N5O4/c26-25(27)15-2-3-17-16(10-15)20(22-12-21-17)24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10,12H,5-8,11,13H2/p+1