4-azanyl-2-[[(Z)-2-benzamido-3-[3-[1-(2-ethoxy-2-oxidanylidene-ethyl)pyridin-1-ium-3-yl]-1-phenyl-pyrazol-4-yl]prop-2-enoyl]amino]-4-oxidanylidene-butanoic acid bromide

Systemtic Name: 4-azanyl-2-[[(Z)-2-benzamido-3-[3-[1-(2-ethoxy-2-oxidanylidene-ethyl)pyridin-1-ium-3-yl]-1-phenyl-pyrazol-4-yl]prop-2-enoyl]amino]-4-oxidanylidene-butanoic acid bromide Openeye Name: 4-amino-2-[[(Z)-2-benzamido-3-[3-[1-(2-ethoxy-2-oxo-ethyl)pyridin-1-ium-3-yl]-1-phenyl-pyrazol-4-yl]prop-2-enoyl]amino]-4-oxo-butanoic acid bromide CAS Name: 4-amino-2-[[(Z)-2-benzamido-3-[3-[1-(2-ethoxy-2-oxoethyl)-3-pyridin-1-iumyl]-1-phenyl-4-pyrazolyl]-1-oxoprop-2-enyl]amino]-4-oxobutanoic acid bromide IUPAC Name: 4-amino-2-[[(Z)-2-benzamido-3-[3-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-oxobutanoic acid bromide Traditional Name: 4-amino-2-[[(Z)-2-benzamido-3-[3-[1-(2-ethoxy-2-keto-ethyl)pyridin-1-ium-3-yl]-1-phenyl-pyrazol-4-yl]acryloyl]amino]-4-keto-butyric acid bromide Formula: C32H31BrN6O7 MolecularWeight: 691.52854

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=CC=CC(=C1)C2=NN(C=C2C=C(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4.[Br-]

Isomeric SMILES

CCOC(=O)C[N+]1=CC=CC(=C1)C2=NN(C=C2/C=C(/C(=O)NC(CC(=O)N)C(=O)O)\NC(=O)C3=CC=CC=C3)C4=CC=CC=C4.[Br-]

InChI

InChI=1S/C32H30N6O7.BrH/c1-2-45-28(40)20-37-15-9-12-22(18-37)29-23(19-38(36-29)24-13-7-4-8-14-24)16-25(34-30(41)21-10-5-3-6-11-21)31(42)35-26(32(43)44)17-27(33)39;/h3-16,18-19,26H,2,17,20H2,1H3,(H4-,33,34,35,39,41,42,43,44);1H/b25-16-;