1-[3-ethyl-2-(2-propoxyethylamino)phenyl]-1-methanoyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxylic acid

Systemtic Name: 1-[3-ethyl-2-(2-propoxyethylamino)phenyl]-1-methanoyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxylic acid Openeye Name: 1-[3-ethyl-2-(2-propoxyethylamino)phenyl]-1-formyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxylic acid CAS Name: 1-[3-ethyl-2-(2-propoxyethylamino)phenyl]-1-formyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxylic acid IUPAC Name: 1-[3-ethyl-2-(2-propoxyethylamino)phenyl]-1-formyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxylic acid Traditional Name: 1-[3-ethyl-2-(2-propoxyethylamino)phenyl]-1-formyl-2,3-dihydro-1-benzazepin-1-ium-4-carboxylic acid Formula: C25H31N2O4+ MolecularWeight: 423.52464

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Descriptors Computed from Structure

Canonical SMILES:

CCCOCCNC1=C(C=CC=C1[N+]2(CCC(=CC3=CC=CC=C32)C(=O)O)C=O)CC

Isomeric SMILES

CCCOCCNC1=C(C=CC=C1[N+]2(CCC(=CC3=CC=CC=C32)C(=O)O)C=O)CC

InChI

InChI=1S/C25H30N2O4/c1-3-15-31-16-13-26-24-19(4-2)9-7-11-23(24)27(18-28)14-12-21(25(29)30)17-20-8-5-6-10-22(20)27/h5-11,17-18,26H,3-4,12-16H2,1-2H3/p+1