calcium 3-[[3-azanyl-2,4,6-tris(iodanyl)phenyl]carbonyl-phenyl-amino]propanoate

Systemtic Name: calcium 3-[[3-azanyl-2,4,6-tris(iodanyl)phenyl]carbonyl-phenyl-amino]propanoate Openeye Name: calcium 3-(N-(3-amino-2,4,6-triiodo-benzoyl)anilino)propanoate CAS Name: calcium 3-(N-[(3-amino-2,4,6-triiodophenyl)-oxomethyl]anilino)propanoate IUPAC Name: calcium 3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoate Traditional Name: calcium 3-(N-(3-amino-2,4,6-triiodo-benzoyl)anilino)propionate Formula: C32H24CaI6N4O6 MolecularWeight: 1362.06098

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N(CCC(=O)[O-])C(=O)C2=C(C(=C(C=C2I)I)N)I.C1=CC=C(C=C1)N(CCC(=O)[O-])C(=O)C2=C(C(=C(C=C2I)I)N)I.[Ca+2]

Isomeric SMILES

C1=CC=C(C=C1)N(CCC(=O)[O-])C(=O)C2=C(C(=C(C=C2I)I)N)I.C1=CC=C(C=C1)N(CCC(=O)[O-])C(=O)C2=C(C(=C(C=C2I)I)N)I.[Ca+2]

InChI

InChI=1S/2C16H13I3N2O3.Ca/c2*17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9;/h2*1-5,8H,6-7,20H2,(H,22,23);/q;;+2/p-2