2-[4,7,10-tris(carboxymethyl)-6-ethyl-6-(4-isothiocyanatophenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,7,10-tris(carboxymethyl)-6-ethyl-6-(4-isothiocyanatophenyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,7,10-tris(carboxymethyl)-6-ethyl-6-(4-isothiocyanatophenyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,7,10-tris(carboxymethyl)-6-ethyl-6-(4-isothiocyanatophenyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,7,10-tris(carboxymethyl)-6-ethyl-6-(4-isothiocyanatophenyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,7,10-tris(carboxymethyl)-6-ethyl-6-(4-isothiocyanatophenyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C25H35N5O8S MolecularWeight: 565.6391

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C2=CC=C(C=C2)N=C=S

Isomeric SMILES

CCC1(CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C2=CC=C(C=C2)N=C=S

InChI

InChI=1S/C25H35N5O8S/c1-2-25(19-3-5-20(6-4-19)26-18-39)17-29(15-23(35)36)10-9-27(13-21(31)32)7-8-28(14-22(33)34)11-12-30(25)16-24(37)38/h3-6H,2,7-17H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)