Cas no 125520-85-6 (3H-Indolium,1-heptyl-2-[5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-,bromide (1:1))
![3H-Indolium,1-heptyl-2-[5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-,bromide (1:1) structure](https://ossimg.kuujia.com/scimg/126000/125520-85-6x500.png)
125520-85-6 structure
Product Name:3H-Indolium,1-heptyl-2-[5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-,bromide (1:1)
CAS No:125520-85-6
MF:C39H55BrN2
MW:631.771410226822
CID:231453
PubChem ID:56844125
Update Time:2025-04-19
3H-Indolium,1-heptyl-2-[5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-,bromide (1:1) Chemical and Physical Properties
Names and Identifiers
-
- 3H-Indolium,1-heptyl-2-[5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-,bromide (1:1)
- (2E)-1-heptyl-2-[(2Z,4Z)-5-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole,bromide
- 3H-Indolium,1-heptyl-2-[5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-,bromide (1
- 1-Heptyl-<wbr>
- 3H-indoli<wbr>
- LogP
- 3H-Indolium, 1-heptyl-2-(5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl)-3,3-dimethyl-, bromide (1:1)
- 125520-85-6
- 3H-Indolium, 1-heptyl-2-(5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadienyl)-3,3-dimethyl-, bromide
-
- Inchi： 1S/C39H55N2.BrH/c1-7-9-11-13-22-30-40-34-26-20-18-24-32(34)38(3,4)36(40)28-16-15-17-29-37-39(5,6)33-25-19-21-27-35(33)41(37)31-23-14-12-10-8-2;/h15-21,24-29H,7-14,22-23,30-31H2,1-6H3;1H/q+1;/p-1
- InChI Key： RBYCXSBGGMAMQX-UHFFFAOYSA-M
- SMILES： [Br-].[N+]1(CCCCCCC)C2C=CC=CC=2C(C)(C)C=1/C=C\C=C/C=C1\C(C)(C)C2C=CC=CC=2N\1CCCCCCC
Computed Properties
- Exact Mass: 630.35515
- Monoisotopic Mass: 630.355
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 42
- Rotatable Bond Count: 15
- Complexity: 859
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 3
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 6.2A^2
Experimental Properties
- PSA: 6.25
3H-Indolium,1-heptyl-2-[5-(1-heptyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-,bromide (1:1) Related Literature
-
Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
-
Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
-
Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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