2-[3-[2-[2-(octadecylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(octadecylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid

Systemtic Name: 2-[3-[2-[2-(octadecylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(octadecylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid Openeye Name: 2-[3-[2-[2-(octadecylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(octadecylcarbamoyloxy)ethyl]-1-piperidyl]xanthen-9-yl]benzoic acid CAS Name: 2-[3-[2-[2-[(octadecylamino)-oxomethoxy]ethyl]-1-piperidin-1-iumylidene]-6-[2-[2-[(octadecylamino)-oxomethoxy]ethyl]-1-piperidinyl]-9-xanthenyl]benzoic acid IUPAC Name: 2-[3-[2-[2-(octadecylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(octadecylcarbamoyloxy)ethyl]piperidin-1-yl]xanthen-9-yl]benzoic acid Traditional Name: 2-[3-[2-[2-(stearylcarbamoyloxy)ethyl]piperidin-1-ium-1-ylidene]-6-[2-[2-(stearylcarbamoyloxy)ethyl]piperidino]xanthen-9-yl]benzoic acid Formula: C72H113N4O7+ MolecularWeight: 1146.69022

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OCCC1CCCCN1C2=CC3=C(C=C2)C(=C4C=CC(=[N+]5CCCCC5CCOC(=O)NCCCCCCCCCCCCCCCCCC)C=C4O3)C6=CC=CC=C6C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCCC1CCCCN1C2=CC3=C(C=C2)C(=C4C=CC(=[N+]5CCCCC5CCOC(=O)NCCCCCCCCCCCCCCCCCC)C=C4O3)C6=CC=CC=C6C(=O)O

InChI

InChI=1S/C72H112N4O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-51-73-71(79)81-55-49-59-41-35-39-53-75(59)61-45-47-65-67(57-61)83-68-58-62(46-48-66(68)69(65)63-43-33-34-44-64(63)70(77)78)76-54-40-36-42-60(76)50-56-82-72(80)74-52-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,43-48,57-60H,3-32,35-42,49-56H2,1-2H3,(H2-,73,74,77,78,79,80)/p+1