2-[[2-[2-[3-[bis(carboxymethyl)amino]-5-[(6-nitro-1,3-benzodioxol-5-yl)-oxidanyl-methyl]phenoxy]ethoxy]-4-methyl-phenyl]-(carboxymethyl)amino]ethanoic acid

Systemtic Name: 2-[[2-[2-[3-[bis(carboxymethyl)amino]-5-[(6-nitro-1,3-benzodioxol-5-yl)-oxidanyl-methyl]phenoxy]ethoxy]-4-methyl-phenyl]-(carboxymethyl)amino]ethanoic acid Openeye Name: 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methyl-anilino]acetic acid CAS Name: 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid IUPAC Name: 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid Traditional Name: 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methyl-anilino]acetic acid Formula: C31H31N3O15 MolecularWeight: 685.58894

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC(=CC(=C2)N(CC(=O)O)CC(=O)O)C(C3=CC4=C(C=C3[N+](=O)[O-])OCO4)O

Isomeric SMILES

CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC(=CC(=C2)N(CC(=O)O)CC(=O)O)C(C3=CC4=C(C=C3[N+](=O)[O-])OCO4)O

InChI

InChI=1S/C31H31N3O15/c1-17-2-3-22(33(14-29(39)40)15-30(41)42)24(6-17)47-5-4-46-20-8-18(7-19(9-20)32(12-27(35)36)13-28(37)38)31(43)21-10-25-26(49-16-48-25)11-23(21)34(44)45/h2-3,6-11,31,43H,4-5,12-16H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)