2-[[(2S)-3-ethyl-2-pyrrolidin-1-ium-1-yl-pentyl]amino]-5-nitro-benzenecarbonitrile

Systemtic Name: 2-[[(2S)-3-ethyl-2-pyrrolidin-1-ium-1-yl-pentyl]amino]-5-nitro-benzenecarbonitrile Openeye Name: 2-[[(2S)-3-ethyl-2-pyrrolidin-1-ium-1-yl-pentyl]amino]-5-nitro-benzonitrile CAS Name: 2-[[(2S)-3-ethyl-2-(1-pyrrolidin-1-iumyl)pentyl]amino]-5-nitrobenzonitrile IUPAC Name: 2-[[(2S)-3-ethyl-2-pyrrolidin-1-ium-1-ylpentyl]amino]-5-nitrobenzonitrile Traditional Name: 2-[[(2S)-3-ethyl-2-pyrrolidin-1-ium-1-yl-pentyl]amino]-5-nitro-benzonitrile Formula: C18H27N4O2+ MolecularWeight: 331.43258

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C(CNC1=C(C=C(C=C1)[N+](=O)[O-])C#N)[NH+]2CCCC2

Isomeric SMILES

CCC(CC)[C@@H](CNC1=C(C=C(C=C1)[N+](=O)[O-])C#N)[NH+]2CCCC2

InChI

InChI=1S/C18H26N4O2/c1-3-14(4-2)18(21-9-5-6-10-21)13-20-17-8-7-16(22(23)24)11-15(17)12-19/h7-8,11,14,18,20H,3-6,9-10,13H2,1-2H3/p+1/t18-/m1/s1