4-azanyl-1-[4-(3-azanyl-6-azanylidene-xanthen-9-yl)-3-carboxy-phenyl]carbonyl-piperidine-4-carboxylic acid

Systemtic Name: 4-azanyl-1-[4-(3-azanyl-6-azanylidene-xanthen-9-yl)-3-carboxy-phenyl]carbonyl-piperidine-4-carboxylic acid Openeye Name: 4-amino-1-[4-(3-amino-6-imino-xanthen-9-yl)-3-carboxy-benzoyl]piperidine-4-carboxylic acid CAS Name: 4-amino-1-[[4-(3-amino-6-imino-9-xanthenyl)-3-carboxyphenyl]-oxomethyl]-4-piperidinecarboxylic acid IUPAC Name: 4-amino-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid Traditional Name: 4-amino-1-[4-(3-amino-6-imino-xanthen-9-yl)-3-carboxy-benzoyl]isonipecotic acid Formula: C27H24N4O6 MolecularWeight: 500.50266

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(C(=O)O)N)C(=O)C2=CC(=C(C=C2)C3=C4C=CC(=N)C=C4OC5=C3C=CC(=C5)N)C(=O)O

Isomeric SMILES

C1CN(CCC1(C(=O)O)N)C(=O)C2=CC(=C(C=C2)C3=C4C=CC(=N)C=C4OC5=C3C=CC(=C5)N)C(=O)O

InChI

InChI=1S/C27H24N4O6/c28-15-2-5-18-21(12-15)37-22-13-16(29)3-6-19(22)23(18)17-4-1-14(11-20(17)25(33)34)24(32)31-9-7-27(30,8-10-31)26(35)36/h1-6,11-13,28H,7-10,29-30H2,(H,33,34)(H,35,36)