Cas no 51390-68-2 (5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium)
![5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium structure](https://ossimg.kuujia.com/scimg/51500/51390-68-2x500.png)
51390-68-2 structure
Product Name:5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CAS No:51390-68-2
MF:C22H24INO6
MW:525.333539009094
CID:884336
PubChem ID:13170604
Update Time:2025-04-19
5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium Chemical and Physical Properties
Names and Identifiers
-
- 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
- 3-(6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one,iodide
- 3-(6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
- AGN-PC-00L9JS
- NSC279530
- NSC-279530
-
- Inchi： 1S/C22H24NO6.HI/c1-23(2)8-7-12-9-16-17(28-11-27-16)10-14(12)19(23)20-13-5-6-15(25-3)21(26-4)18(13)22(24)29-20;/h5-6,9-10,19-20H,7-8,11H2,1-4H3;1H/q+1;/p-1
- InChI Key： XETKHFUXONCROH-UHFFFAOYSA-M
- SMILES： [I-].O1C(C2C(=C(C=CC=2C1C1C2C=C3C(=CC=2CC[N+]1(C)C)OCO3)OC)OC)=O
Computed Properties
- Exact Mass: 398.16042
- Monoisotopic Mass: 525.06484g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 30
- Rotatable Bond Count: 3
- Complexity: 641
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 63.2?2
Experimental Properties
- PSA: 63.22
- LogP: -0.01940
5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium Related Literature
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
51390-68-2 (5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium) Related Products
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