2-[3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-[3-[bis(carboxymethyl)amino]propyl]-3,3-bis(hydroxymethyl)indol-1-ium-2-yl]ethenyl]-2-chloranyl-cyclohex-2-en-1-ylidene]ethylidene]-3,3-bis(hydroxymethyl)indol-1-yl]propyl-(carboxymethyl)amino]ethanoic acid

Systemtic Name: 2-[3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-[3-[bis(carboxymethyl)amino]propyl]-3,3-bis(hydroxymethyl)indol-1-ium-2-yl]ethenyl]-2-chloranyl-cyclohex-2-en-1-ylidene]ethylidene]-3,3-bis(hydroxymethyl)indol-1-yl]propyl-(carboxymethyl)amino]ethanoic acid Openeye Name: 2-[3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-[3-[bis(carboxymethyl)amino]propyl]-3,3-bis(hydroxymethyl)indol-1-ium-2-yl]vinyl]-2-chloro-cyclohex-2-en-1-ylidene]ethylidene]-3,3-bis(hydroxymethyl)indolin-1-yl]propyl-(carboxymethyl)amino]acetic acid CAS Name: 2-[3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-[3-[bis(carboxymethyl)amino]propyl]-3,3-bis(hydroxymethyl)-2-indol-1-iumyl]ethenyl]-2-chloro-1-cyclohex-2-enylidene]ethylidene]-3,3-bis(hydroxymethyl)-1-indolyl]propyl-(carboxymethyl)amino]acetic acid IUPAC Name: 2-[3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-[3-[bis(carboxymethyl)amino]propyl]-3,3-bis(hydroxymethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-bis(hydroxymethyl)indol-1-yl]propyl-(carboxymethyl)amino]acetic acid Traditional Name: 2-[3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-[3-[bis(carboxymethyl)amino]propyl]-3,3-dimethylol-indol-1-ium-2-yl]vinyl]-2-chloro-cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylol-indolin-1-yl]propyl-(carboxymethyl)amino]acetic acid Formula: C44H54ClN4O12+ MolecularWeight: 866.37216

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=C(C(=CC=C2C(C3=CC=CC=C3N2CCCN(CC(=O)O)CC(=O)O)(CO)CO)C1)Cl)C=CC4=[N+](C5=CC=CC=C5C4(CO)CO)CCCN(CC(=O)O)CC(=O)O

Isomeric SMILES

C1CC(=C(/C(=C/C=C/2\C(C3=CC=CC=C3N2CCCN(CC(=O)O)CC(=O)O)(CO)CO)/C1)Cl)/C=C/C4=[N+](C5=CC=CC=C5C4(CO)CO)CCCN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C44H53ClN4O12/c45-42-30(14-16-36-43(26-50,27-51)32-10-1-3-12-34(32)48(36)20-6-18-46(22-38(54)55)23-39(56)57)8-5-9-31(42)15-17-37-44(28-52,29-53)33-11-2-4-13-35(33)49(37)21-7-19-47(24-40(58)59)25-41(60)61/h1-4,10-17,50-53H,5-9,18-29H2,(H3-,54,55,56,57,58,59,60,61)/p+1