3-nitro-N-[(3R)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]-4-(1,2,4-triazol-1-yl)benzamide

Systemtic Name: 3-nitro-N-[(3R)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]-4-(1,2,4-triazol-1-yl)benzamide Openeye Name: N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide CAS Name: 3-nitro-N-[(3R)-1-(phenylmethyl)-3-pyrrolidin-1-iumyl]-4-(1,2,4-triazol-1-yl)benzamide IUPAC Name: N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide Traditional Name: N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide Formula: C20H21N6O3+ MolecularWeight: 393.41914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC1NC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O-])CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](C[C@@H]1NC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C20H20N6O3/c27-20(23-17-8-9-24(12-17)11-15-4-2-1-3-5-15)16-6-7-18(19(10-16)26(28)29)25-14-21-13-22-25/h1-7,10,13-14,17H,8-9,11-12H2,(H,23,27)/p+1/t17-/m1/s1