2-[[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-4-methyl-phenyl]-(carboxymethyl)amino]ethanoic acid

Systemtic Name: 2-[[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-4-methyl-phenyl]-(carboxymethyl)amino]ethanoic acid Openeye Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methyl-anilino]acetic acid CAS Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid Traditional Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methyl-anilino]acetic acid Formula: C34H36N3O10S+ MolecularWeight: 678.72874

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC(=C(C=C3)N(CC(=O)O)CC(=O)O)OCCOC4=C(C=CC(=C4)C)N(CC(=O)O)CC(=O)O

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC(=C(C=C3)N(CC(=O)O)CC(=O)O)OCCOC4=C(C=CC(=C4)C)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C34H35N3O10S/c1-3-37-26-6-4-5-7-29(26)48-30(37)13-10-23-9-12-25(36(20-33(42)43)21-34(44)45)28(17-23)47-15-14-46-27-16-22(2)8-11-24(27)35(18-31(38)39)19-32(40)41/h4-13,16-17H,3,14-15,18-21H2,1-2H3,(H3-,38,39,40,41,42,43,44,45)/p+1