1-(6-((13-(3-((1,7-bis((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-4-(3-((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-3-oxopropyl)-1,7-dioxoheptan-4-yl)amino)-3-oxopropyl)-1,25-dicarboxy-3,3,23,23-tetrakis(2-carboxyethyl)-8,8,18,18-tetrakis(3-((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-3-oxopropyl)-5,10,16,21-tetraoxo-4,9,17,22-tetraazapentacosan-13-yl)amino)-6-oxohexyl)-1'-ethyl-[4,4'-bipyridine]-1,1'-diium bromide | SBID = 2609 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | 1393.16 | ||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | 32.96 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C148H219Br2N15O67 | ||
| M / g/mol: | 3440.19075999999 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: 1-(6-((13-(3-((1,7-bis((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-4-(3-((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-3-oxopropyl)-1,7-dioxoheptan-4-yl)amino)-3-oxopropyl)-1,25-dicarboxy-3,3,23,23-tetrakis(2-carboxyethyl)-8,8,18,18-tetrakis(3-((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-3-oxopropyl)-5,10,16,21-tetraoxo-4,9,17,22-tetraazapentacosan-13-yl)amino)-6-oxohexyl)-1'-ethyl-[4,4'-bipyridine]-1,1'-diium bromide
- Preferred Abbreviation: 3-V2+
- IUPAC Name:
- CAS:
- CID: -1156
- InChiKey: JCFGWMHTZHFDEM-UHFFFAOYSA-N
- InChi: InChI=1S/C148H217N15O67.2BrH/c1-2-162-90-46-94(47-91-162)95-48-92-163(93-49-95)89-5-3-4-6-96(164)149-136(50-7-97(165)150-137(53-10-100(168)153-140(62-19-109(177)178,63-20-110(179)180)64-21-111(181)182,54-11-101(169)154-141(65-22-112(183)184,66-23-113(185)186)67-24-114(187)188)55-12-102(170)155-142(68-25-115(189)190,69-26-116(191)192)70-27-117(193)194,51-8-98(166)151-138(56-13-103(171)156-143(71-28-118(195)196,72-29-119(197)198)73-30-120(199)200,57-14-104(172)157-144(74-31-121(201)202,75-32-122(203)204)76-33-123(205)206)58-15-105(173)158-145(77-34-124(207)208,78-35-125(209)210)79-36-126(211)212)52-9-99(167)152-139(59-16-106(174)159-146(80-37-127(213)214,81-38-128(215)216)82-39-129(217)218,60-17-107(175)160-147(83-40-130(219)220,84-41-131(221)222)85-42-132(223)224)61-18-108(176)161-148(86-43-133(225)226,87-44-134(227)228)88-45-135(229)230;;/h46-49,90-93H,2-45,50-89H2,1H3,(H38-2,149,150,151,152,153,154,155,156,157,158,159,160,161,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230);2*1H
- CanoSmiles: CC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.[Br-].[Br-]
- IsoSmiles: CC[N+]1=CC=C(C2=CC=[N+](CCCCCC(NC(CCC(NC(CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)(CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)=O)(CCC(NC(CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)(CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)=O)CCC(NC(CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)(CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)=O)=O)C=C2)C=C1.[Br-].[Br-]
