methyl 2-[3-azanyl-6-(4-azido-3-iodanyl-2-oxidanyl-phenyl)carbonylimino-xanthen-9-yl]benzoate

Systemtic Name: methyl 2-[3-azanyl-6-(4-azido-3-iodanyl-2-oxidanyl-phenyl)carbonylimino-xanthen-9-yl]benzoate Openeye Name: methyl 2-[3-amino-6-(4-azido-2-hydroxy-3-iodo-benzoyl)imino-xanthen-9-yl]benzoate CAS Name: 2-[3-amino-6-[(4-azido-2-hydroxy-3-iodophenyl)-oxomethyl]imino-9-xanthenyl]benzoic acid methyl ester IUPAC Name: methyl 2-[3-amino-6-(4-azido-2-hydroxy-3-iodobenzoyl)iminoxanthen-9-yl]benzoate Traditional Name: 2-[3-amino-6-(4-azido-2-hydroxy-3-iodo-benzoyl)imino-xanthen-9-yl]benzoic acid methyl ester Formula: C28H18IN5O5 MolecularWeight: 631.37749

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1C2=C3C=CC(=NC(=O)C4=C(C(=C(C=C4)N=[N+]=[N-])I)O)C=C3OC5=C2C=CC(=C5)N

Isomeric SMILES

COC(=O)C1=CC=CC=C1C2=C3C=CC(=NC(=O)C4=C(C(=C(C=C4)N=[N+]=[N-])I)O)C=C3OC5=C2C=CC(=C5)N

InChI

InChI=1S/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,35H,30H2,1H3