Abenacianine (CHEM137775)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-15 18:20:23 UTC | ||||||||
| Update Date | 2026-05-14 20:50:18 UTC | ||||||||
| Accession Number | CHEM137775 | ||||||||
| Identification | |||||||||
| Common Name | Abenacianine | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C127H145ClF4N10O23S5 | ||||||||
| Average Molecular Mass | 2451.350 g/mol | ||||||||
| Monoisotopic Mass | 2448.871 g/mol | ||||||||
| CAS Registry Number | 2231255-31-3 | ||||||||
| IUPAC Name | Not Available | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC1(C)\C(=C/C=C2\CCCC(\C=C\C3=[N+](CCCCCC(=O)NCCNC(=O)C4=C(F)C(F)=C(OCC(=O)[C@H](CCCCNC(=O)CCCCC[N+]5=C(\C=C\C=C\C=C\C=C6\N(CCCCS([O-])(=O)=O)C7=CC=C8C=CC=CC8=C7C6(C)C)C(C)(C)C6=C7C=CC=CC7=CC=C56)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)OCC5=CC=CC=C5)C(F)=C4F)C4=C(C5=CC=C(C=C5C=C4)S([O-])(=O)=O)C3(C)C)=C2Cl)N(CCCS(O)(=O)=O)C2=CC=C(C=C12)N(CCCS(O)(=O)=O)CCCS(O)(=O)=O | ||||||||
| InChI Identifier | InChI=1S/C127H145ClF4N10O23S5/c1-124(2)97-82-92(138(70-35-77-167(152,153)154)71-36-78-168(155,156)157)58-64-100(97)139(75-37-79-169(158,159)160)107(124)65-56-89-44-34-45-90(115(89)128)57-66-108-127(7,8)114-96-60-59-93(170(161,162)163)81-91(96)55-63-103(114)142(108)73-31-15-23-52-110(145)134-68-69-135-122(147)111-116(129)118(131)120(119(132)117(111)130)164-84-104(143)98(136-121(146)99(80-85-38-16-12-17-39-85)137-123(148)165-83-86-40-18-13-19-41-86)48-28-29-67-133-109(144)51-22-14-30-72-140-101-61-53-87-42-24-26-46-94(87)112(101)125(3,4)105(140)49-20-10-9-11-21-50-106-126(5,6)113-95-47-27-25-43-88(95)54-62-102(113)141(106)74-32-33-76-166(149,150)151/h9-13,16-21,24-27,38-43,46-47,49-50,53-66,81-82,98-99H,14-15,22-23,28-37,44-45,48,51-52,67-80,83-84H2,1-8H3,(H8-2,133,134,135,136,137,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/t98-,99-/m0/s1 | ||||||||
| InChI Key | NSTNPRUQYXIYCN-WQLOVQMRSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
