2-[4,7-bis(carboxymethyl)-10-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,7-bis(carboxymethyl)-10-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,7-bis(carboxymethyl)-10-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,7-bis(carboxymethyl)-10-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,7-bis(carboxymethyl)-10-(4-isothiocyanatobenzyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C22H31N5O6S MolecularWeight: 493.57644

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C22H31N5O6S/c28-20(29)14-25-7-5-24(13-18-1-3-19(4-2-18)23-17-34)6-8-26(15-21(30)31)10-12-27(11-9-25)16-22(32)33/h1-4H,5-16H2,(H,28,29)(H,30,31)(H,32,33)