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Small molecule Imaging Experimental

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Chemistry

Mol. Mass

3079.47

ALogP

Missing data

Rule of 5

Missing data

Rule of 3

Missing data
Details
  • SMILES: COC1=C(/C=C/C2=[N+](CCC(=O)NCCCO[C@H]3[C@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)[C@@H](CO)O4)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)c3ccc4ccccc4c3C2(C)C)CCC/C1=C\C=C1\N(CCC(=O)NCCCO[C@H]2[C@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO)O3)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c2ccc3ccccc3c2C1(C)C.[Cl-]
  • InChIKey: APOUWPLRCFRTJM-BLXIHOOASA-N
    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)136-29-11-33-183-118-101(180)116-69(47-152)197-132(118)211-114-67(45-150)195-128(99(178)87(114)166)207-110-63(41-146)191-124(95(174)83(110)162)203-106-59(37-142)187-120(91(170)79(106)158)199-104-57(35-140)185-122(89(168)77(104)156)201-108-61(39-144)189-126(93(172)81(108)160)205-112-65(43-148)193-130(209-116)97(176)85(112)164)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)137-30-12-34-184-119-102(181)117-70(48-153)198-133(119)212-115-68(46-151)196-129(100(179)88(115)167)208-111-64(42-147)192-125(96(175)84(111)163)204-107-60(38-143)188-121(92(171)80(107)159)200-105-58(36-141)186-123(90(169)78(105)157)202-109-62(40-145)190-127(94(173)82(109)161)206-113-66(44-149)194-131(210-117)98(177)86(113)165;/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
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4802245   ChEMBL
pudexacianinium chloride

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Data collection and curation is an ongoing process for CDEK - if you notice any information here to be missing or incorrect, please let us know! When possible, please include a source URL (we verify all data prior to inclusion).

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