Cas no 30462-71-6 (Isocoptisine sulfate)
Isocoptisine sulfate structure
Product Name:Isocoptisine sulfate
CAS No:30462-71-6
MF:C19H15NO8S
MW:417.38930439949
CID:53609
PubChem ID:102600910
Update Time:2025-04-18
Isocoptisine sulfate Chemical and Physical Properties
Names and Identifiers
-
- Isocoptisine sulfate
- 5,6-Dihydrobis[1,3]benzodioxolo[5,6-a:5',6'-g]quinolizinium sulfate (1:1)
- 5,6-Dihydrobis[1,3]benzodioxolo[5,6-a
- 30462-71-6
-
- Inchi： 1S/C19H14NO4.H2O4S/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19;1-5(2,3)4/h3-8H,1-2,9-10H2;(H2,1,2,3,4)/q+1;/p-1
- InChI Key： UHBYMQRSEJCION-UHFFFAOYSA-M
- SMILES： S(=O)(=O)([O-])O.O1COC2C1=CC1=C(C=2)CC[N+]2C=C3C=C4C(=CC3=CC=21)OCO4
Computed Properties
- Exact Mass: 417.05200
- Monoisotopic Mass: 417.05183761g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 29
- Rotatable Bond Count: 0
- Complexity: 578
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 127?2
Experimental Properties
- PSA: 126.61000
- LogP: 2.89320
Isocoptisine sulfate Related Literature
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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