Molecule ID: 4125251

IUPAC Name: 2-[carboxymethyl-[2-[carboxymethyl-[2-[3-[4-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)anilino]propylamino]-2-oxoethyl]amino]ethyl]amino]acetate

Description: The molecule is a combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe. It has a role as a chelator.

SMILES: CN1C(=C2C=CC(=NCCC[N-]C(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C=C2)c2cc([NH3+])ccc2-c2ccc(N)cc21

SELFIES: [C][N][C][=Branch2][Branch1][C][=C][C][=C][C][=Branch2][Ring2][=Branch1][=N][C][C][C][N-1][C][=Branch1][C][=O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=C][C][=C][C][Branch1][C][NH3+1][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring2][Ring2][=C]

InChI: InChI=1S/C33H39N7O7/c1-38-28-16-23(35)6-10-26(28)25-9-5-22(34)15-27(25)33(38)21-3-7-24(8-4-21)36-11-2-12-37-29(41)17-39(18-30(42)43)13-14-40(19-31(44)45)20-32(46)47/h3-10,15-16H,2,11-14,17-20,34H2,1H3,(H6,35,36,37,41,42,43,44,45,46,47)

Molecular Properties:
- Polar Surface Area: 218.0 Ų
- LogP: -0.9