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99948-80-8 | 1-(3,4-DIMETHOXYBENZYL)-3,4-DIHYDRO-6,7-DIMETHOXYISOQUINOLINIUM DIHYDROGEN PHOSPHONATE
CAS No: 99948-80-8 Catalog No: AG003VOK MDL No:
Product Description
Catalog Number:
AG003VOK
Chemical Name:
1-(3,4-DIMETHOXYBENZYL)-3,4-DIHYDRO-6,7-DIMETHOXYISOQUINOLINIUM DIHYDROGEN PHOSPHONATE
CAS Number:
99948-80-8
Molecular Formula:
C20H27NO7P+
Molecular Weight:
424.4046
IUPAC Name:
dihydrogen phosphate;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroquinolin-1-ium
InChI:
InChI=1S/C20H24NO4.H3O4P/c1-22-17-8-7-14(10-18(17)23-2)13-21-9-5-6-15-11-19(24-3)20(25-4)12-16(15)21;1-5(2,3)4/h7-12H,5-6,13H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
InChI Key:
DVVYSXOPIDJRFT-UHFFFAOYSA-M
SMILES:
OP(=O)O.COc1cc(ccc1OC)CC1=[NH+]CCc2c1cc(OC)c(c2)OC
EC Number:
309-088-8
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
439.14g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
439.401g/mol
Monoisotopic Mass:
439.14g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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