Molecule ID: 3081001

IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-bromophenoxy]ethoxy]-4-bromo-N-(carboxymethyl)anilino]acetic acid

Description: The molecule is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.

SMILES: O=C(O)CN(CC(=O)O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(=O)O)CC(=O)O

SELFIES: [O][=C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C22H22Br2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: 3.6