Related CAS #: 2243793-21-5 (cation)   2243793-22-6 (chloride)    

Synonym: Pudexacianinium chloride;

IUPAC/Chemical Name: 3-(3-{[3-(cyclomaltoheptaos-2I-O-yl)propyl]amino}-3-oxopropyl)-2-{(1E)-2-[(3E)-3-{(2E)-2-[3-(3-{[3-(cyclomaltoheptaos-2I-O-yl)propyl]amino}-3- oxopropyl)-1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene]ethylidene}-2-methoxycyclohex-1-en-1-yl]ethen-1-yl}-1,1-dimethyl-1H-benzo[e]indol-3-ium chloride

InChi Key: GZTBUIDHFZUESL-VJGHJLQJSA-N

InChi Code: InChI=1S/C135H196N4O73.ClH/c1-134(2)71(138(55-23-19-49-13-6-8-17-53(49)75(55)134)31-27-73(154)136-29-11-33-183-118-102(181)132-197-70(48-153)117(118)212-131-100(179)87(166)113(66(44-149)196-131)208-127-96(175)83(162)109(62(40-145)192-127)204-123-92(171)79(158)105(58(36-141)188-123)200-120-89(168)78(157)106(59(37-142)185-120)201-124-93(172)82(161)110(63(41-146)189-124)205-128-97(176)86(165)114(209-132)67(45-150)193-128)25-21-51-15-10-16-52(103(51)182-5)22-26-72-135(3,4)76-54-18-9-7-14-50(54)20-24-56(76)139(72)32-28-74(155)137-30-12-34-184-119-101(180)116-69(47-152)198-133(119)211-115-68(46-151)195-129(99(178)88(115)167)207-111-64(42-147)191-125(95(174)84(111)163)203-107-60(38-143)187-121(91(170)80(107)159)199-104-57(35-140)186-122(90(169)77(104)156)202-108-61(39-144)190-126(94(173)81(108)160)206-112-65(43-148)194-130(210-116)98(177)85(112)164;/h6-9,13-14,17-26,57-70,77-102,104-133,140-153,156-181H,10-12,15-16,27-48H2,1-5H3,(H-,136,137,154,155);1H/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-;/m1./s1

SMILES Code: COC1=C(/C=C/C2=[N+](c(cc3)c(C2(C)C)c4c3cccc4)CCC(NCCCO[C@@H]5[C@H]([C@@H]6O[C@@H]([C@H]5O[C@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O[C@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O[C@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O[C@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O[C@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O)O)O[C@H]%12O[C@@H]([C@H]([C@@H]([C@H]%12O)O)O6)CO)CO)CO)CO)CO)CO)CO)O)=O)CCC/C1=C\C=C%13N(c(cc%14)c(C\%13(C)C)c%15c%14cccc%15)CCC(NCCCO[C@@H]%16[C@H]([C@@H]%17O[C@H]%18O[C@@H]([C@H]([C@@H]([C@H]%18O)O)O[C@H]%19O[C@@H]([C@H]([C@@H]([C@H]%19O)O)O[C@H]%20O[C@@H]([C@H]([C@@H]([C@H]%20O)O)O[C@H]%21O[C@@H]([C@H]([C@@H]([C@H]%21O)O)O[C@H]%22O[C@@H]([C@H]([C@@H]([C@H]%22O)O)O[C@H]%23O[C@@H]([C@H]([C@@H]([C@H]%23O)O)O[C@H]%16O[C@@H]%17CO)CO)CO)CO)CO)CO)CO)O)=O.[Cl-]

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001