N-[(2S)-2-(4-dimethylaminophenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-2-methyl-3-nitro-benzamide

Systemtic Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-2-methyl-3-nitro-benzamide Openeye Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-2-methyl-3-nitro-benzamide CAS Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-(1-pyrrolidin-1-iumyl)ethyl]-2-methyl-3-nitrobenzamide IUPAC Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-methyl-3-nitrobenzamide Traditional Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-2-methyl-3-nitro-benzamide Formula: C22H29N4O3+ MolecularWeight: 397.49066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NCC(C2=CC=C(C=C2)N(C)C)[NH+]3CCCC3

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC[C@H](C2=CC=C(C=C2)N(C)C)[NH+]3CCCC3

InChI

InChI=1S/C22H28N4O3/c1-16-19(7-6-8-20(16)26(28)29)22(27)23-15-21(25-13-4-5-14-25)17-9-11-18(12-10-17)24(2)3/h6-12,21H,4-5,13-15H2,1-3H3,(H,23,27)/p+1/t21-/m1/s1