6-nitro-N-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]-1,3-benzodioxole-5-carboxamide

Systemtic Name: 6-nitro-N-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]-1,3-benzodioxole-5-carboxamide Openeye Name: N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-6-nitro-1,3-benzodioxole-5-carboxamide CAS Name: 6-nitro-N-[(3S)-1-(phenylmethyl)-3-pyrrolidin-1-iumyl]-1,3-benzodioxole-5-carboxamide IUPAC Name: N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-6-nitro-1,3-benzodioxole-5-carboxamide Traditional Name: N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-6-nitro-piperonylamide Formula: C19H20N3O5+ MolecularWeight: 370.3792

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC1NC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](C[C@H]1NC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3)CC4=CC=CC=C4

InChI

InChI=1S/C19H19N3O5/c23-19(15-8-17-18(27-12-26-17)9-16(15)22(24)25)20-14-6-7-21(11-14)10-13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-12H2,(H,20,23)/p+1/t14-/m0/s1