2-[3-[bis[2-(octadecylcarbamoyloxy)ethyl]amino]-6-[bis[2-(octadecylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate

Systemtic Name: 2-[3-[bis[2-(octadecylcarbamoyloxy)ethyl]amino]-6-[bis[2-(octadecylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate Openeye Name: 2-[3-[bis[2-(octadecylcarbamoyloxy)ethyl]amino]-6-[bis[2-(octadecylcarbamoyloxy)ethyl]iminio]xanthen-9-yl]benzoate CAS Name: 2-[3-[bis[2-[(octadecylamino)-oxomethoxy]ethyl]amino]-6-[bis[2-[(octadecylamino)-oxomethoxy]ethyl]iminio]-9-xanthenyl]benzoate IUPAC Name: 2-[3-[bis[2-(octadecylcarbamoyloxy)ethyl]amino]-6-[bis[2-(octadecylcarbamoyloxy)ethyl]azaniumylidene]xanthen-9-yl]benzoate Traditional Name: 2-[3-[bis[2-(stearylcarbamoyloxy)ethyl]amino]-6-[bis[2-(stearylcarbamoyloxy)ethyl]iminio]xanthen-9-yl]benzoate Formula: C104H178N6O11 MolecularWeight: 1688.55972

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC(=O)OCCN(CCOC(=O)NCCCCCCCCCCCCCCCCCC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CCOC(=O)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC)C=C3O2)C4=CC=CC=C4C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCCN(CCOC(=O)NCCCCCCCCCCCCCCCCCC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CCOC(=O)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC)C=C3O2)C4=CC=CC=C4C(=O)[O-]

InChI

InChI=1S/C104H178N6O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-77-105-101(113)117-85-81-109(82-86-118-102(114)106-78-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)91-73-75-95-97(89-91)121-98-90-92(74-76-96(98)99(95)93-71-65-66-72-94(93)100(111)112)110(83-87-119-103(115)107-79-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-88-120-104(116)108-80-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-66,71-76,89-90H,5-64,67-70,77-88H2,1-4H3,(H4-,105,106,107,108,111,112,113,114,115,116)