2-[[2-oxidanyl-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]carbamoyl]benzoic acid

Systemtic Name: 2-[[2-oxidanyl-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]carbamoyl]benzoic acid Openeye Name: 2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]carbamoyl]benzoic acid CAS Name: 2-[[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]carbamoyl]benzoic acid Traditional Name: 2-[[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]carbamoyl]benzoic acid Formula: C25H37N5O10 MolecularWeight: 567.58878

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(CNC(=O)C2=CC=CC=C2C(=O)O)O)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(CNC(=O)C2=CC=CC=C2C(=O)O)O)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C25H37N5O10/c31-18(13-26-24(38)19-3-1-2-4-20(19)25(39)40)14-27-5-7-28(15-21(32)33)9-11-30(17-23(36)37)12-10-29(8-6-27)16-22(34)35/h1-4,18,31H,5-17H2,(H,26,38)(H,32,33)(H,34,35)(H,36,37)(H,39,40)