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193765-78-5 | 4,4'-Biisoquinolinium, 2,2'-bis(2-phosphonoethyl)-, dichloride
CAS No: 193765-78-5 Catalog No: AG0074YH MDL No:
Product Description
Catalog Number:
AG0074YH
Chemical Name:
4,4'-Biisoquinolinium, 2,2'-bis(2-phosphonoethyl)-, dichloride
CAS Number:
193765-78-5
Molecular Formula:
C22H24Cl2N2O6P2
Molecular Weight:
545.2893
IUPAC Name:
2-[4-[2-(2-phosphonoethyl)isoquinolin-2-ium-4-yl]isoquinolin-2-ium-2-yl]ethylphosphonic acid;dichloride
InChI:
InChI=1S/C22H22N2O6P2.2ClH/c25-31(26,27)11-9-23-13-17-5-1-3-7-19(17)21(15-23)22-16-24(10-12-32(28,29)30)14-18-6-2-4-8-20(18)22;;/h1-8,13-16H,9-12H2,(H2-2,25,26,27,28,29,30);2*1H
InChI Key:
YVBOOGHRLWUFDK-UHFFFAOYSA-N
SMILES:
OP(=O)(CC[n+]1cc2ccccc2c(c1)c1c[n+](CCP(=O)(O)O)cc2c1cccc2)O.[Cl-].[Cl-]
Properties
Complexity:
667
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
544.049g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
545.29g/mol
Monoisotopic Mass:
544.049g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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