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515871-33-7 | [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium;diiodide
CAS No: 515871-33-7 Catalog No: AG01DH8S MDL No:
Product Description
Catalog Number:
AG01DH8S
Chemical Name:
[(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium;diiodide
CAS Number:
515871-33-7
Molecular Formula:
C44H60I2N2O6
Molecular Weight:
966.7659
IUPAC Name:
[(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium;diiodide
InChI:
InChI=1S/C44H60N2O6.2HI/c1-43(2,3)44(4)51-41(31-45(5,27-33-11-19-37(47-7)20-12-33)28-34-13-21-38(48-8)22-14-34)42(52-44)32-46(6,29-35-15-23-39(49-9)24-16-35)30-36-17-25-40(50-10)26-18-36;;/h11-26,41-42H,27-32H2,1-10H3;2*1H/q+2;;/p-2/t41-,42-;;/m0../s1
InChI Key:
MLPLPMKXZJRMFD-ZLIAPTQLSA-L
SMILES:
COc1ccc(cc1)C[N+](Cc1ccc(cc1)OC)(C[C@@H]1OC(O[C@H]1C[N+](Cc1ccc(cc1)OC)(Cc1ccc(cc1)OC)C)(C)C(C)(C)C)C.[I-].[I-]
Properties
Complexity:
910
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
966.254g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
966.781g/mol
Monoisotopic Mass:
966.254g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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