3,4,5-trimethoxy-2-nitro-N-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]benzamide

Systemtic Name: 3,4,5-trimethoxy-2-nitro-N-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]benzamide Openeye Name: N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,4,5-trimethoxy-2-nitro-benzamide CAS Name: 3,4,5-trimethoxy-2-nitro-N-[(3S)-1-(phenylmethyl)-3-pyrrolidin-1-iumyl]benzamide IUPAC Name: N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,4,5-trimethoxy-2-nitrobenzamide Traditional Name: N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3,4,5-trimethoxy-2-nitro-benzamide Formula: C21H26N3O6+ MolecularWeight: 416.44764

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C(=C1)C(=O)NC2CC[NH+](C2)CC3=CC=CC=C3)[N+](=O)[O-])OC)OC

Isomeric SMILES

COC1=C(C(=C(C(=C1)C(=O)N[C@H]2CC[NH+](C2)CC3=CC=CC=C3)[N+](=O)[O-])OC)OC

InChI

InChI=1S/C21H25N3O6/c1-28-17-11-16(18(24(26)27)20(30-3)19(17)29-2)21(25)22-15-9-10-23(13-15)12-14-7-5-4-6-8-14/h4-8,11,15H,9-10,12-13H2,1-3H3,(H,22,25)/p+1/t15-/m0/s1