Molecule ID: 450233

IUPAC Name: 2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

Description: The molecule is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,8,11-tetraazacyclotetradecane.

SMILES: O=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1

SELFIES: [O][=C][Branch1][C][O][C][N][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C18H32N4O8/c23-15(24)11-19-3-1-4-20(12-16(25)26)8-10-22(14-18(29)30)6-2-5-21(9-7-19)13-17(27)28/h1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -9.9