U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C135H197N4O73
Molecular Weight 3043.9917
Optical Activity UNSPECIFIED
Defined Stereocenters 70 / 70
E/Z Centers 3
Charge 1

SHOW SMILES / InChI
Structure of PUDEXACIANINIUM

SMILES

COC1=C(CCCC1=C\C=C2\N(CCC(=O)NCCCO[C@@H]3[C@@H](O)[C@@H]4O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O[C@H]3O[C@@H]4CO)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C%11=CC=C%12C=CC=CC%12=C%11C2(C)C)\C=C\C%13=[N+](CCC(=O)NCCCO[C@@H]%14[C@@H](O)[C@@H]%15O[C@H](CO)[C@H]%14O[C@H]%16O[C@H](CO)[C@@H](O[C@H]%17O[C@H](CO)[C@@H](O[C@H]%18O[C@H](CO)[C@@H](O[C@H]%19O[C@H](CO)[C@@H](O[C@H]%20O[C@H](CO)[C@@H](O[C@H]%21O[C@H](CO)[C@@H](O%15)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)C%22=CC=C%23C=CC=CC%23=C%22C%13(C)C

InChI

InChIKey=YTSRTYDSGUUGAS-ZKNIEEHQSA-O
InChI=1S/C135H196N4O73/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)/p+1/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

HIDE SMILES / InChI

Approval Year

Name Type Language
PUDEXACIANINIUM
Common Name English
PUDEXACIANINIUM ION
Preferred Name English
.BETA.-CYCLODEXTRIN, 2A-O-(3-AMINOPROPYL)-, DIAMIDE WITH 3-(2-CARBOXYETHYL)-2-(2-(3-(2-(3-(2-CARBOXYETHYL)-1,3-DIHYDRO-1,1-DIMETHYL-2H-BENZ(E)INDOL-2-YLIDIENE)ETHYLIDENE)-2-METHOXY-1-CYCLOHEXEN-1-YL)ETHYLENE)-1,1-DIMETHYL-1H-BENZ(E)INDOLIUM ION
Systematic Name English
ASP-5354
Code English
ASP5354
Code English
Pudexacianinium [WHO-DD]
Common Name English
3-(3-((3-(CYCLOMALTOHEPTAOS-21-O-YL)PROPYL)AMINO)-3-OXOPROPYL)-2-((1E)-2-((3E)-3-((2E)-2-(3-(3-((3-(CYCLOMALTOHEPTAOS-21-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-Y
Systematic Name English
Code System Code Type Description
PUBCHEM
145996612
Created by admin on Wed Apr 02 03:12:11 GMT 2025 , Edited by admin on Wed Apr 02 03:12:11 GMT 2025
PRIMARY
SMS_ID
300000052002
Created by admin on Wed Apr 02 03:12:11 GMT 2025 , Edited by admin on Wed Apr 02 03:12:11 GMT 2025
PRIMARY
NCI_THESAURUS
C189809
Created by admin on Wed Apr 02 03:12:11 GMT 2025 , Edited by admin on Wed Apr 02 03:12:11 GMT 2025
PRIMARY
FDA UNII
8L74RU1KOY
Created by admin on Wed Apr 02 03:12:11 GMT 2025 , Edited by admin on Wed Apr 02 03:12:11 GMT 2025
PRIMARY
CAS
2243793-21-5
Created by admin on Wed Apr 02 03:12:11 GMT 2025 , Edited by admin on Wed Apr 02 03:12:11 GMT 2025
PRIMARY