[(E)-[azanyl-[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylidene]amino] 3-nitrobenzoate

Systemtic Name: [(E)-[azanyl-[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylidene]amino] 3-nitrobenzoate Openeye Name: [(E)-[amino-[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylene]amino] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [(E)-[amino-[4-(1-piperidin-1-iumylmethyl)phenyl]methylidene]amino] ester IUPAC Name: [(E)-[amino-[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylidene]amino] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [(E)-[amino-[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylene]amino] ester Formula: C20H23N4O4+ MolecularWeight: 383.42102

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=CC=C(C=C2)C(=NOC(=O)C3=CC(=CC=C3)[N+](=O)[O-])N

Isomeric SMILES

C1CC[NH+](CC1)CC2=CC=C(C=C2)/C(=N\OC(=O)C3=CC(=CC=C3)[N+](=O)[O-])/N

InChI

InChI=1S/C20H22N4O4/c21-19(22-28-20(25)17-5-4-6-18(13-17)24(26)27)16-9-7-15(8-10-16)14-23-11-2-1-3-12-23/h4-10,13H,1-3,11-12,14H2,(H2,21,22)/p+1