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171897-72-6 | N-Acetyl Cyclized Iodixanol
CAS No: 171897-72-6 Catalog No: AG01CBEO MDL No:
Product Description
Catalog Number:
AG01CBEO
Chemical Name:
N-Acetyl Cyclized Iodixanol
CAS Number:
171897-72-6
IUPAC Name:
4-acetyl-2-[[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]methyl]-6-N,8-N-bis(2,3-dihydroxypropyl)-5,7-diiodo-2,3-dihydro-1,4-benzoxazine-6,8-dicarboxamide
InChI:
InChI=1S/C35H43I5N6O15/c1-13(51)45(29-26(38)20(32(57)41-3-15(53)9-47)24(36)21(27(29)39)33(58)42-4-16(54)10-48)7-19-8-46(14(2)52)30-28(40)22(34(59)43-5-17(55)11-49)25(37)23(31(30)61-19)35(60)44-6-18(56)12-50/h15-19,47-50,53-56H,3-12H2,1-2H3,(H,41,57)(H,42,58)(H,43,59)(H,44,60)
InChI Key:
IOCIQOIPCBOEJB-UHFFFAOYSA-N
Properties
Complexity:
1490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1421.801g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
12
Isotope Atom Count:
0
Molecular Weight:
1422.278g/mol
Monoisotopic Mass:
1421.801g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
328A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.7
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